3 0 5 0 0 0 2 0 4 0 1 0 6 0 7 0 Program GWHS v.0.4.8 starts ... Today is 9Jun2009 at 18: 9:48 Parallel version (MPI) Number of processors in use: 8 K-points division: npool = 8 ------------------------------------------------------------------- Parameters for this run ------------------------------------------------------------------- ngmx = 19683 ngm = 411 ngm0 = 51 nr1 = 12 nr2 = 12 nr3 = 12 nr = 1728 ngms = 51 nr1s = 5 nr2s = 5 nr3s = 5 nrs = 125 Coulomb: max n. of PW perturbations per pool = 7 ------------------------------------------------------------------- Uniform q-point grid for the screened Coulomb interaction q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ), wq = 0.0046296 q( 2 ) = ( 0.1666667 0.1666667 -0.1666667 ), wq = 0.0046296 q( 3 ) = ( 0.3333333 0.3333333 -0.3333333 ), wq = 0.0046296 q( 4 ) = ( 0.5000000 0.5000000 -0.5000000 ), wq = 0.0046296 q( 5 ) = ( 0.6666667 0.6666667 -0.6666667 ), wq = 0.0046296 q( 6 ) = ( 0.8333333 0.8333333 -0.8333333 ), wq = 0.0046296 q( 7 ) = ( 0.1666667 -0.1666667 0.1666667 ), wq = 0.0046296 q( 8 ) = ( 0.3333333 0.0000000 0.0000000 ), wq = 0.0046296 q( 9 ) = ( 0.5000000 0.1666667 -0.1666667 ), wq = 0.0046296 q( 10 ) = ( 0.6666667 0.3333333 -0.3333333 ), wq = 0.0046296 q( 11 ) = ( 0.8333333 0.5000000 -0.5000000 ), wq = 0.0046296 q( 12 ) = ( 1.0000000 0.6666667 -0.6666667 ), wq = 0.0046296 q( 13 ) = ( 0.3333333 -0.3333333 0.3333333 ), wq = 0.0046296 q( 14 ) = ( 0.5000000 -0.1666667 0.1666667 ), wq = 0.0046296 q( 15 ) = ( 0.6666667 0.0000000 0.0000000 ), wq = 0.0046296 q( 16 ) = ( 0.8333333 0.1666667 -0.1666667 ), wq = 0.0046296 q( 17 ) = ( 1.0000000 0.3333333 -0.3333333 ), wq = 0.0046296 q( 18 ) = ( 1.1666667 0.5000000 -0.5000000 ), wq = 0.0046296 q( 19 ) = ( 0.5000000 -0.5000000 0.5000000 ), wq = 0.0046296 q( 20 ) = ( 0.6666667 -0.3333333 0.3333333 ), wq = 0.0046296 q( 21 ) = ( 0.8333333 -0.1666667 0.1666667 ), wq = 0.0046296 q( 22 ) = ( 1.0000000 0.0000000 0.0000000 ), wq = 0.0046296 q( 23 ) = ( 1.1666667 0.1666667 -0.1666667 ), wq = 0.0046296 q( 24 ) = ( 1.3333333 0.3333333 -0.3333333 ), wq = 0.0046296 q( 25 ) = ( 0.6666667 -0.6666667 0.6666667 ), wq = 0.0046296 q( 26 ) = ( 0.8333333 -0.5000000 0.5000000 ), wq = 0.0046296 q( 27 ) = ( 1.0000000 -0.3333333 0.3333333 ), wq = 0.0046296 q( 28 ) = ( 1.1666667 -0.1666667 0.1666667 ), wq = 0.0046296 q( 29 ) = ( 1.3333333 0.0000000 0.0000000 ), wq = 0.0046296 q( 30 ) = ( 1.5000000 0.1666667 -0.1666667 ), wq = 0.0046296 q( 31 ) = ( 0.8333333 -0.8333333 0.8333333 ), wq = 0.0046296 q( 32 ) = ( 1.0000000 -0.6666667 0.6666667 ), wq = 0.0046296 q( 33 ) = ( 1.1666667 -0.5000000 0.5000000 ), wq = 0.0046296 q( 34 ) = ( 1.3333333 -0.3333333 0.3333333 ), wq = 0.0046296 q( 35 ) = ( 1.5000000 -0.1666667 0.1666667 ), wq = 0.0046296 q( 36 ) = ( 1.6666667 0.0000000 0.0000000 ), wq = 0.0046296 q( 37 ) = ( -0.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 38 ) = ( 0.0000000 0.3333333 0.0000000 ), wq = 0.0046296 q( 39 ) = ( 0.1666667 0.5000000 -0.1666667 ), wq = 0.0046296 q( 40 ) = ( 0.3333333 0.6666667 -0.3333333 ), wq = 0.0046296 q( 41 ) = ( 0.5000000 0.8333333 -0.5000000 ), wq = 0.0046296 q( 42 ) = ( 0.6666667 1.0000000 -0.6666667 ), wq = 0.0046296 q( 43 ) = ( 0.0000000 0.0000000 0.3333333 ), wq = 0.0046296 q( 44 ) = ( 0.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 45 ) = ( 0.3333333 0.3333333 0.0000000 ), wq = 0.0046296 q( 46 ) = ( 0.5000000 0.5000000 -0.1666667 ), wq = 0.0046296 q( 47 ) = ( 0.6666667 0.6666667 -0.3333333 ), wq = 0.0046296 q( 48 ) = ( 0.8333333 0.8333333 -0.5000000 ), wq = 0.0046296 q( 49 ) = ( 0.1666667 -0.1666667 0.5000000 ), wq = 0.0046296 q( 50 ) = ( 0.3333333 0.0000000 0.3333333 ), wq = 0.0046296 q( 51 ) = ( 0.5000000 0.1666667 0.1666667 ), wq = 0.0046296 q( 52 ) = ( 0.6666667 0.3333333 0.0000000 ), wq = 0.0046296 q( 53 ) = ( 0.8333333 0.5000000 -0.1666667 ), wq = 0.0046296 q( 54 ) = ( 1.0000000 0.6666667 -0.3333333 ), wq = 0.0046296 q( 55 ) = ( 0.3333333 -0.3333333 0.6666667 ), wq = 0.0046296 q( 56 ) = ( 0.5000000 -0.1666667 0.5000000 ), wq = 0.0046296 q( 57 ) = ( 0.6666667 0.0000000 0.3333333 ), wq = 0.0046296 q( 58 ) = ( 0.8333333 0.1666667 0.1666667 ), wq = 0.0046296 q( 59 ) = ( 1.0000000 0.3333333 0.0000000 ), wq = 0.0046296 q( 60 ) = ( 1.1666667 0.5000000 -0.1666667 ), wq = 0.0046296 q( 61 ) = ( 0.5000000 -0.5000000 0.8333333 ), wq = 0.0046296 q( 62 ) = ( 0.6666667 -0.3333333 0.6666667 ), wq = 0.0046296 q( 63 ) = ( 0.8333333 -0.1666667 0.5000000 ), wq = 0.0046296 q( 64 ) = ( 1.0000000 0.0000000 0.3333333 ), wq = 0.0046296 q( 65 ) = ( 1.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 66 ) = ( 1.3333333 0.3333333 0.0000000 ), wq = 0.0046296 q( 67 ) = ( 0.6666667 -0.6666667 1.0000000 ), wq = 0.0046296 q( 68 ) = ( 0.8333333 -0.5000000 0.8333333 ), wq = 0.0046296 q( 69 ) = ( 1.0000000 -0.3333333 0.6666667 ), wq = 0.0046296 q( 70 ) = ( 1.1666667 -0.1666667 0.5000000 ), wq = 0.0046296 q( 71 ) = ( 1.3333333 0.0000000 0.3333333 ), wq = 0.0046296 q( 72 ) = ( 1.5000000 0.1666667 0.1666667 ), wq = 0.0046296 q( 73 ) = ( -0.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q( 74 ) = ( -0.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q( 75 ) = ( 0.0000000 0.6666667 0.0000000 ), wq = 0.0046296 q( 76 ) = ( 0.1666667 0.8333333 -0.1666667 ), wq = 0.0046296 q( 77 ) = ( 0.3333333 1.0000000 -0.3333333 ), wq = 0.0046296 q( 78 ) = ( 0.5000000 1.1666667 -0.5000000 ), wq = 0.0046296 q( 79 ) = ( -0.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q( 80 ) = ( 0.0000000 0.3333333 0.3333333 ), wq = 0.0046296 q( 81 ) = ( 0.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q( 82 ) = ( 0.3333333 0.6666667 0.0000000 ), wq = 0.0046296 q( 83 ) = ( 0.5000000 0.8333333 -0.1666667 ), wq = 0.0046296 q( 84 ) = ( 0.6666667 1.0000000 -0.3333333 ), wq = 0.0046296 q( 85 ) = ( 0.0000000 0.0000000 0.6666667 ), wq = 0.0046296 q( 86 ) = ( 0.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q( 87 ) = ( 0.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q( 88 ) = ( 0.5000000 0.5000000 0.1666667 ), wq = 0.0046296 q( 89 ) = ( 0.6666667 0.6666667 0.0000000 ), wq = 0.0046296 q( 90 ) = ( 0.8333333 0.8333333 -0.1666667 ), wq = 0.0046296 q( 91 ) = ( 0.1666667 -0.1666667 0.8333333 ), wq = 0.0046296 q( 92 ) = ( 0.3333333 0.0000000 0.6666667 ), wq = 0.0046296 q( 93 ) = ( 0.5000000 0.1666667 0.5000000 ), wq = 0.0046296 q( 94 ) = ( 0.6666667 0.3333333 0.3333333 ), wq = 0.0046296 q( 95 ) = ( 0.8333333 0.5000000 0.1666667 ), wq = 0.0046296 q( 96 ) = ( 1.0000000 0.6666667 0.0000000 ), wq = 0.0046296 q( 97 ) = ( 0.3333333 -0.3333333 1.0000000 ), wq = 0.0046296 q( 98 ) = ( 0.5000000 -0.1666667 0.8333333 ), wq = 0.0046296 q( 99 ) = ( 0.6666667 0.0000000 0.6666667 ), wq = 0.0046296 q(100 ) = ( 0.8333333 0.1666667 0.5000000 ), wq = 0.0046296 q(101 ) = ( 1.0000000 0.3333333 0.3333333 ), wq = 0.0046296 q(102 ) = ( 1.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q(103 ) = ( 0.5000000 -0.5000000 1.1666667 ), wq = 0.0046296 q(104 ) = ( 0.6666667 -0.3333333 1.0000000 ), wq = 0.0046296 q(105 ) = ( 0.8333333 -0.1666667 0.8333333 ), wq = 0.0046296 q(106 ) = ( 1.0000000 0.0000000 0.6666667 ), wq = 0.0046296 q(107 ) = ( 1.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q(108 ) = ( 1.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q(109 ) = ( -0.5000000 0.5000000 0.5000000 ), wq = 0.0046296 q(110 ) = ( -0.3333333 0.6666667 0.3333333 ), wq = 0.0046296 q(111 ) = ( -0.1666667 0.8333333 0.1666667 ), wq = 0.0046296 q(112 ) = ( 0.0000000 1.0000000 0.0000000 ), wq = 0.0046296 q(113 ) = ( 0.1666667 1.1666667 -0.1666667 ), wq = 0.0046296 q(114 ) = ( 0.3333333 1.3333333 -0.3333333 ), wq = 0.0046296 q(115 ) = ( -0.3333333 0.3333333 0.6666667 ), wq = 0.0046296 q(116 ) = ( -0.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(117 ) = ( 0.0000000 0.6666667 0.3333333 ), wq = 0.0046296 q(118 ) = ( 0.1666667 0.8333333 0.1666667 ), wq = 0.0046296 q(119 ) = ( 0.3333333 1.0000000 0.0000000 ), wq = 0.0046296 q(120 ) = ( 0.5000000 1.1666667 -0.1666667 ), wq = 0.0046296 q(121 ) = ( -0.1666667 0.1666667 0.8333333 ), wq = 0.0046296 q(122 ) = ( 0.0000000 0.3333333 0.6666667 ), wq = 0.0046296 q(123 ) = ( 0.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(124 ) = ( 0.3333333 0.6666667 0.3333333 ), wq = 0.0046296 q(125 ) = ( 0.5000000 0.8333333 0.1666667 ), wq = 0.0046296 q(126 ) = ( 0.6666667 1.0000000 0.0000000 ), wq = 0.0046296 q(127 ) = ( 0.0000000 0.0000000 1.0000000 ), wq = 0.0046296 q(128 ) = ( 0.1666667 0.1666667 0.8333333 ), wq = 0.0046296 q(129 ) = ( 0.3333333 0.3333333 0.6666667 ), wq = 0.0046296 q(130 ) = ( 0.5000000 0.5000000 0.5000000 ), wq = 0.0046296 q(131 ) = ( 0.6666667 0.6666667 0.3333333 ), wq = 0.0046296 q(132 ) = ( 0.8333333 0.8333333 0.1666667 ), wq = 0.0046296 q(133 ) = ( 0.1666667 -0.1666667 1.1666667 ), wq = 0.0046296 q(134 ) = ( 0.3333333 0.0000000 1.0000000 ), wq = 0.0046296 q(135 ) = ( 0.5000000 0.1666667 0.8333333 ), wq = 0.0046296 q(136 ) = ( 0.6666667 0.3333333 0.6666667 ), wq = 0.0046296 q(137 ) = ( 0.8333333 0.5000000 0.5000000 ), wq = 0.0046296 q(138 ) = ( 1.0000000 0.6666667 0.3333333 ), wq = 0.0046296 q(139 ) = ( 0.3333333 -0.3333333 1.3333333 ), wq = 0.0046296 q(140 ) = ( 0.5000000 -0.1666667 1.1666667 ), wq = 0.0046296 q(141 ) = ( 0.6666667 0.0000000 1.0000000 ), wq = 0.0046296 q(142 ) = ( 0.8333333 0.1666667 0.8333333 ), wq = 0.0046296 q(143 ) = ( 1.0000000 0.3333333 0.6666667 ), wq = 0.0046296 q(144 ) = ( 1.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(145 ) = ( -0.6666667 0.6666667 0.6666667 ), wq = 0.0046296 q(146 ) = ( -0.5000000 0.8333333 0.5000000 ), wq = 0.0046296 q(147 ) = ( -0.3333333 1.0000000 0.3333333 ), wq = 0.0046296 q(148 ) = ( -0.1666667 1.1666667 0.1666667 ), wq = 0.0046296 q(149 ) = ( 0.0000000 1.3333333 0.0000000 ), wq = 0.0046296 q(150 ) = ( 0.1666667 1.5000000 -0.1666667 ), wq = 0.0046296 q(151 ) = ( -0.5000000 0.5000000 0.8333333 ), wq = 0.0046296 q(152 ) = ( -0.3333333 0.6666667 0.6666667 ), wq = 0.0046296 q(153 ) = ( -0.1666667 0.8333333 0.5000000 ), wq = 0.0046296 q(154 ) = ( 0.0000000 1.0000000 0.3333333 ), wq = 0.0046296 q(155 ) = ( 0.1666667 1.1666667 0.1666667 ), wq = 0.0046296 q(156 ) = ( 0.3333333 1.3333333 0.0000000 ), wq = 0.0046296 q(157 ) = ( -0.3333333 0.3333333 1.0000000 ), wq = 0.0046296 q(158 ) = ( -0.1666667 0.5000000 0.8333333 ), wq = 0.0046296 q(159 ) = ( 0.0000000 0.6666667 0.6666667 ), wq = 0.0046296 q(160 ) = ( 0.1666667 0.8333333 0.5000000 ), wq = 0.0046296 q(161 ) = ( 0.3333333 1.0000000 0.3333333 ), wq = 0.0046296 q(162 ) = ( 0.5000000 1.1666667 0.1666667 ), wq = 0.0046296 q(163 ) = ( -0.1666667 0.1666667 1.1666667 ), wq = 0.0046296 q(164 ) = ( 0.0000000 0.3333333 1.0000000 ), wq = 0.0046296 q(165 ) = ( 0.1666667 0.5000000 0.8333333 ), wq = 0.0046296 q(166 ) = ( 0.3333333 0.6666667 0.6666667 ), wq = 0.0046296 q(167 ) = ( 0.5000000 0.8333333 0.5000000 ), wq = 0.0046296 q(168 ) = ( 0.6666667 1.0000000 0.3333333 ), wq = 0.0046296 q(169 ) = ( 0.0000000 0.0000000 1.3333333 ), wq = 0.0046296 q(170 ) = ( 0.1666667 0.1666667 1.1666667 ), wq = 0.0046296 q(171 ) = ( 0.3333333 0.3333333 1.0000000 ), wq = 0.0046296 q(172 ) = ( 0.5000000 0.5000000 0.8333333 ), wq = 0.0046296 q(173 ) = ( 0.6666667 0.6666667 0.6666667 ), wq = 0.0046296 q(174 ) = ( 0.8333333 0.8333333 0.5000000 ), wq = 0.0046296 q(175 ) = ( 0.1666667 -0.1666667 1.5000000 ), wq = 0.0046296 q(176 ) = ( 0.3333333 0.0000000 1.3333333 ), wq = 0.0046296 q(177 ) = ( 0.5000000 0.1666667 1.1666667 ), wq = 0.0046296 q(178 ) = ( 0.6666667 0.3333333 1.0000000 ), wq = 0.0046296 q(179 ) = ( 0.8333333 0.5000000 0.8333333 ), wq = 0.0046296 q(180 ) = ( 1.0000000 0.6666667 0.6666667 ), wq = 0.0046296 q(181 ) = ( -0.8333333 0.8333333 0.8333333 ), wq = 0.0046296 q(182 ) = ( -0.6666667 1.0000000 0.6666667 ), wq = 0.0046296 q(183 ) = ( -0.5000000 1.1666667 0.5000000 ), wq = 0.0046296 q(184 ) = ( -0.3333333 1.3333333 0.3333333 ), wq = 0.0046296 q(185 ) = ( -0.1666667 1.5000000 0.1666667 ), wq = 0.0046296 q(186 ) = ( 0.0000000 1.6666667 0.0000000 ), wq = 0.0046296 q(187 ) = ( -0.6666667 0.6666667 1.0000000 ), wq = 0.0046296 q(188 ) = ( -0.5000000 0.8333333 0.8333333 ), wq = 0.0046296 q(189 ) = ( -0.3333333 1.0000000 0.6666667 ), wq = 0.0046296 q(190 ) = ( -0.1666667 1.1666667 0.5000000 ), wq = 0.0046296 q(191 ) = ( 0.0000000 1.3333333 0.3333333 ), wq = 0.0046296 q(192 ) = ( 0.1666667 1.5000000 0.1666667 ), wq = 0.0046296 q(193 ) = ( -0.5000000 0.5000000 1.1666667 ), wq = 0.0046296 q(194 ) = ( -0.3333333 0.6666667 1.0000000 ), wq = 0.0046296 q(195 ) = ( -0.1666667 0.8333333 0.8333333 ), wq = 0.0046296 q(196 ) = ( 0.0000000 1.0000000 0.6666667 ), wq = 0.0046296 q(197 ) = ( 0.1666667 1.1666667 0.5000000 ), wq = 0.0046296 q(198 ) = ( 0.3333333 1.3333333 0.3333333 ), wq = 0.0046296 q(199 ) = ( -0.3333333 0.3333333 1.3333333 ), wq = 0.0046296 q(200 ) = ( -0.1666667 0.5000000 1.1666667 ), wq = 0.0046296 q(201 ) = ( 0.0000000 0.6666667 1.0000000 ), wq = 0.0046296 q(202 ) = ( 0.1666667 0.8333333 0.8333333 ), wq = 0.0046296 q(203 ) = ( 0.3333333 1.0000000 0.6666667 ), wq = 0.0046296 q(204 ) = ( 0.5000000 1.1666667 0.5000000 ), wq = 0.0046296 q(205 ) = ( -0.1666667 0.1666667 1.5000000 ), wq = 0.0046296 q(206 ) = ( 0.0000000 0.3333333 1.3333333 ), wq = 0.0046296 q(207 ) = ( 0.1666667 0.5000000 1.1666667 ), wq = 0.0046296 q(208 ) = ( 0.3333333 0.6666667 1.0000000 ), wq = 0.0046296 q(209 ) = ( 0.5000000 0.8333333 0.8333333 ), wq = 0.0046296 q(210 ) = ( 0.6666667 1.0000000 0.6666667 ), wq = 0.0046296 q(211 ) = ( 0.0000000 0.0000000 1.6666667 ), wq = 0.0046296 q(212 ) = ( 0.1666667 0.1666667 1.5000000 ), wq = 0.0046296 q(213 ) = ( 0.3333333 0.3333333 1.3333333 ), wq = 0.0046296 q(214 ) = ( 0.5000000 0.5000000 1.1666667 ), wq = 0.0046296 q(215 ) = ( 0.6666667 0.6666667 1.0000000 ), wq = 0.0046296 q(216 ) = ( 0.8333333 0.8333333 0.8333333 ), wq = 0.0046296 ------------------------------------------------------------------- ------------------------------------------------------------------- Occupied eigenvalues (eV) ------------------------------------------------------------------- k( 1 ) -2.155 10.462 10.462 10.462 k( 2 ) -1.786 7.946 10.012 10.012 k( 3 ) -0.746 4.801 9.426 9.426 k( 4 ) 0.223 3.093 9.208 9.208 k( 5 ) -0.746 4.801 9.426 9.426 k( 6 ) -1.786 7.946 10.012 10.012 k( 7 ) -1.786 7.946 10.012 10.012 k( 8 ) -1.660 8.275 9.244 9.244 k( 9 ) -0.823 5.727 8.386 8.647 k( 10 ) 0.394 3.452 7.547 8.604 k( 11 ) 0.002 4.075 7.268 9.111 k( 12 ) -1.183 6.490 7.963 9.885 k( 13 ) -0.746 4.801 9.426 9.426 k( 14 ) -0.823 5.727 8.386 8.647 k( 15 ) -0.199 5.085 7.926 7.926 k( 16 ) 1.001 3.439 6.662 7.775 k( 17 ) 1.194 3.231 5.852 8.246 k( 18 ) 0.002 4.075 7.268 9.111 k( 19 ) 0.223 3.093 9.208 9.208 k( 20 ) 0.394 3.452 7.547 8.604 k( 21 ) 1.001 3.439 6.662 7.775 k( 22 ) 2.126 2.126 7.455 7.455 k( 23 ) 1.001 3.439 6.662 7.775 k( 24 ) 0.394 3.452 7.547 8.604 k( 25 ) -0.746 4.801 9.426 9.426 k( 26 ) 0.002 4.075 7.268 9.111 k( 27 ) 1.194 3.231 5.852 8.246 k( 28 ) 1.001 3.439 6.662 7.775 k( 29 ) -0.199 5.085 7.926 7.926 k( 30 ) -0.823 5.727 8.386 8.647 k( 31 ) -1.786 7.946 10.012 10.012 k( 32 ) -1.183 6.490 7.963 9.885 k( 33 ) 0.002 4.075 7.268 9.111 k( 34 ) 0.394 3.452 7.547 8.604 k( 35 ) -0.823 5.727 8.386 8.647 k( 36 ) -1.660 8.275 9.244 9.244 k( 37 ) -1.786 7.946 10.012 10.012 k( 38 ) -1.660 8.275 9.244 9.244 k( 39 ) -0.823 5.727 8.386 8.647 k( 40 ) 0.394 3.452 7.547 8.604 k( 41 ) 0.002 4.075 7.268 9.111 k( 42 ) -1.183 6.490 7.963 9.885 k( 43 ) -1.660 8.275 9.244 9.244 k( 44 ) -1.786 7.946 10.012 10.012 k( 45 ) -1.183 6.490 7.963 9.885 k( 46 ) 0.002 4.075 7.268 9.111 k( 47 ) 0.394 3.452 7.547 8.604 k( 48 ) -0.823 5.727 8.386 8.647 k( 49 ) -0.823 5.727 8.386 8.647 k( 50 ) -1.183 6.490 7.963 9.885 k( 51 ) -0.823 5.727 8.386 8.647 k( 52 ) 0.195 4.418 6.731 8.069 k( 53 ) 1.203 3.164 6.263 7.578 k( 54 ) 0.195 4.418 6.731 8.069 k( 55 ) 0.394 3.452 7.547 8.604 k( 56 ) 0.002 4.075 7.268 9.111 k( 57 ) 0.195 4.418 6.731 8.069 k( 58 ) 1.001 3.439 6.662 7.775 k( 59 ) 2.243 2.243 6.650 6.650 k( 60 ) 1.204 3.164 6.263 7.578 k( 61 ) 0.002 4.075 7.268 9.111 k( 62 ) 0.394 3.452 7.547 8.604 k( 63 ) 1.203 3.164 6.263 7.578 k( 64 ) 2.243 2.243 6.650 6.650 k( 65 ) 1.001 3.439 6.662 7.775 k( 66 ) 0.195 4.418 6.731 8.069 k( 67 ) -1.183 6.490 7.963 9.885 k( 68 ) -0.823 5.727 8.386 8.647 k( 69 ) 0.195 4.418 6.731 8.069 k( 70 ) 1.204 3.164 6.263 7.578 k( 71 ) 0.195 4.418 6.731 8.069 k( 72 ) -0.823 5.727 8.386 8.647 k( 73 ) -0.746 4.801 9.426 9.426 k( 74 ) -0.823 5.727 8.386 8.647 k( 75 ) -0.199 5.085 7.926 7.926 k( 76 ) 1.001 3.439 6.662 7.775 k( 77 ) 1.194 3.231 5.852 8.246 k( 78 ) 0.002 4.075 7.268 9.111 k( 79 ) -0.823 5.727 8.386 8.647 k( 80 ) -1.183 6.490 7.963 9.885 k( 81 ) -0.823 5.727 8.386 8.647 k( 82 ) 0.195 4.418 6.731 8.069 k( 83 ) 1.203 3.164 6.263 7.578 k( 84 ) 0.195 4.418 6.731 8.069 k( 85 ) -0.199 5.085 7.926 7.926 k( 86 ) -0.823 5.727 8.386 8.647 k( 87 ) -0.746 4.801 9.426 9.426 k( 88 ) 0.002 4.075 7.268 9.111 k( 89 ) 1.194 3.232 5.852 8.246 k( 90 ) 1.001 3.439 6.662 7.775 k( 91 ) 1.001 3.439 6.662 7.775 k( 92 ) 0.195 4.418 6.731 8.069 k( 93 ) 0.002 4.075 7.268 9.111 k( 94 ) 0.394 3.452 7.547 8.604 k( 95 ) 1.203 3.164 6.263 7.578 k( 96 ) 2.243 2.243 6.650 6.650 k( 97 ) 1.194 3.231 5.852 8.246 k( 98 ) 1.203 3.164 6.263 7.578 k( 99 ) 1.194 3.232 5.852 8.246 k(100 ) 1.203 3.164 6.263 7.578 k(101 ) 1.194 3.231 5.852 8.246 k(102 ) 1.204 3.164 6.263 7.578 k(103 ) 0.002 4.075 7.268 9.111 k(104 ) 0.195 4.418 6.731 8.069 k(105 ) 1.001 3.439 6.662 7.775 k(106 ) 2.243 2.243 6.650 6.650 k(107 ) 1.204 3.164 6.263 7.578 k(108 ) 0.394 3.452 7.547 8.604 k(109 ) 0.223 3.093 9.208 9.208 k(110 ) 0.394 3.452 7.547 8.604 k(111 ) 1.001 3.439 6.662 7.775 k(112 ) 2.126 2.126 7.455 7.455 k(113 ) 1.001 3.439 6.662 7.775 k(114 ) 0.394 3.452 7.547 8.604 k(115 ) 0.394 3.452 7.547 8.604 k(116 ) 0.002 4.075 7.268 9.111 k(117 ) 0.195 4.418 6.731 8.069 k(118 ) 1.001 3.439 6.662 7.775 k(119 ) 2.243 2.243 6.650 6.650 k(120 ) 1.204 3.164 6.263 7.578 k(121 ) 1.001 3.439 6.662 7.775 k(122 ) 0.195 4.418 6.731 8.069 k(123 ) 0.002 4.075 7.268 9.111 k(124 ) 0.394 3.452 7.547 8.604 k(125 ) 1.203 3.164 6.263 7.578 k(126 ) 2.243 2.243 6.650 6.650 k(127 ) 2.126 2.126 7.455 7.455 k(128 ) 1.001 3.439 6.662 7.775 k(129 ) 0.394 3.452 7.547 8.604 k(130 ) 0.223 3.093 9.208 9.208 k(131 ) 0.394 3.452 7.547 8.604 k(132 ) 1.001 3.439 6.662 7.775 k(133 ) 1.001 3.439 6.662 7.775 k(134 ) 2.243 2.243 6.650 6.650 k(135 ) 1.203 3.164 6.263 7.578 k(136 ) 0.394 3.452 7.547 8.604 k(137 ) 0.002 4.075 7.268 9.111 k(138 ) 0.195 4.418 6.731 8.069 k(139 ) 0.394 3.452 7.547 8.604 k(140 ) 1.204 3.164 6.263 7.578 k(141 ) 2.243 2.243 6.650 6.650 k(142 ) 1.001 3.439 6.662 7.775 k(143 ) 0.195 4.418 6.731 8.069 k(144 ) 0.002 4.075 7.268 9.111 k(145 ) -0.746 4.801 9.426 9.426 k(146 ) 0.002 4.075 7.268 9.111 k(147 ) 1.194 3.231 5.852 8.246 k(148 ) 1.001 3.439 6.662 7.775 k(149 ) -0.199 5.085 7.926 7.926 k(150 ) -0.823 5.727 8.386 8.647 k(151 ) 0.002 4.075 7.268 9.111 k(152 ) 0.394 3.452 7.547 8.604 k(153 ) 1.203 3.164 6.263 7.578 k(154 ) 2.243 2.243 6.650 6.650 k(155 ) 1.001 3.439 6.662 7.775 k(156 ) 0.195 4.418 6.731 8.069 k(157 ) 1.194 3.231 5.852 8.246 k(158 ) 1.203 3.164 6.263 7.578 k(159 ) 1.194 3.232 5.852 8.246 k(160 ) 1.203 3.164 6.263 7.578 k(161 ) 1.194 3.231 5.852 8.246 k(162 ) 1.204 3.164 6.263 7.578 k(163 ) 1.001 3.439 6.662 7.775 k(164 ) 2.243 2.243 6.650 6.650 k(165 ) 1.203 3.164 6.263 7.578 k(166 ) 0.394 3.452 7.547 8.604 k(167 ) 0.002 4.075 7.268 9.111 k(168 ) 0.195 4.418 6.731 8.069 k(169 ) -0.199 5.085 7.926 7.926 k(170 ) 1.001 3.439 6.662 7.775 k(171 ) 1.194 3.231 5.852 8.246 k(172 ) 0.002 4.075 7.268 9.111 k(173 ) -0.746 4.801 9.426 9.426 k(174 ) -0.823 5.727 8.386 8.647 k(175 ) -0.823 5.727 8.386 8.647 k(176 ) 0.195 4.418 6.731 8.069 k(177 ) 1.204 3.164 6.263 7.578 k(178 ) 0.195 4.418 6.731 8.069 k(179 ) -0.823 5.727 8.386 8.647 k(180 ) -1.183 6.490 7.963 9.885 k(181 ) -1.786 7.946 10.012 10.012 k(182 ) -1.183 6.490 7.963 9.885 k(183 ) 0.002 4.075 7.268 9.111 k(184 ) 0.394 3.452 7.547 8.604 k(185 ) -0.823 5.727 8.386 8.647 k(186 ) -1.660 8.275 9.244 9.244 k(187 ) -1.183 6.490 7.963 9.885 k(188 ) -0.823 5.727 8.386 8.647 k(189 ) 0.195 4.418 6.731 8.069 k(190 ) 1.204 3.164 6.263 7.578 k(191 ) 0.195 4.418 6.731 8.069 k(192 ) -0.823 5.727 8.386 8.647 k(193 ) 0.002 4.075 7.268 9.111 k(194 ) 0.195 4.418 6.731 8.069 k(195 ) 1.001 3.439 6.662 7.775 k(196 ) 2.243 2.243 6.650 6.650 k(197 ) 1.204 3.164 6.263 7.578 k(198 ) 0.394 3.452 7.547 8.604 k(199 ) 0.394 3.452 7.547 8.604 k(200 ) 1.204 3.164 6.263 7.578 k(201 ) 2.243 2.243 6.650 6.650 k(202 ) 1.001 3.439 6.662 7.775 k(203 ) 0.195 4.418 6.731 8.069 k(204 ) 0.002 4.075 7.268 9.111 k(205 ) -0.823 5.727 8.386 8.647 k(206 ) 0.195 4.418 6.731 8.069 k(207 ) 1.204 3.164 6.263 7.578 k(208 ) 0.195 4.418 6.731 8.069 k(209 ) -0.823 5.727 8.386 8.647 k(210 ) -1.183 6.490 7.963 9.885 k(211 ) -1.660 8.275 9.244 9.244 k(212 ) -0.823 5.727 8.386 8.647 k(213 ) 0.394 3.452 7.547 8.604 k(214 ) 0.002 4.075 7.268 9.111 k(215 ) -1.183 6.490 7.963 9.885 k(216 ) -1.786 7.946 10.012 10.012 ------------------------------------------------------------------- refold: notfound = 2642 out of 11097 Screened Coulomb interaction: iq = 15 Screened Coulomb: q = 0.667 0.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-02 scf iteration 2: dr2 = 0.13E-01 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.76E-08 scf iteration 5: dr2 = 0.79E-11 0.23432 0.00320 Screened Coulomb: q = 0.667 0.000 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.66E-03 scf iteration 2: dr2 = 0.11E-04 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.56E-08 scf iteration 5: dr2 = 0.77E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.66E-03 scf iteration 2: dr2 = 0.11E-04 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.56E-08 scf iteration 5: dr2 = 0.78E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.66E-03 scf iteration 2: dr2 = 0.11E-04 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.56E-08 scf iteration 5: dr2 = 0.78E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.66E-08 scf iteration 5: dr2 = 0.23E-09 scf iteration 6: dr2 = 0.11E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.65E-08 scf iteration 5: dr2 = 0.23E-09 scf iteration 6: dr2 = 0.11E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.66E-03 scf iteration 2: dr2 = 0.11E-04 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.56E-08 scf iteration 5: dr2 = 0.77E-10 0.00000 0.00000 Written scrcoul for iq = 15 iq = 16 Screened Coulomb: q = 0.833 0.167 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.23E-11 0.30128 0.00345 Screened Coulomb: q = 0.833 0.167 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.10E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.52E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.71E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.71E-09 scf iteration 6: dr2 = 0.17E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.74E-07 scf iteration 4: dr2 = 0.35E-08 scf iteration 5: dr2 = 0.26E-09 scf iteration 6: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Written scrcoul for iq = 16 iq = 17 Screened Coulomb: q = 1.000 0.333 -0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.34E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.52E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.23E-11 0.38936 0.00344 Screened Coulomb: q = 1.000 0.333 -0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.65E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 -0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.58E-09 scf iteration 6: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 -0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.35E-05 scf iteration 4: dr2 = 0.68E-07 scf iteration 5: dr2 = 0.47E-08 scf iteration 6: dr2 = 0.31E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 -0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.64E-09 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 -0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.43E-06 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.60E-09 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 -0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.40E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.65E-11 0.00000 0.00000 Written scrcoul for iq = 17 iq = 18 Screened Coulomb: q = 1.167 0.500 -0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.77E-11 0.48158 0.00319 Screened Coulomb: q = 1.167 0.500 -0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.27E-03 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.57E-08 scf iteration 6: dr2 = 0.43E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.82E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.80E-11 0.00000 0.00000 Written scrcoul for iq = 18 iq = 19 Screened Coulomb: q = 0.500 -0.500 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.13E-04 scf iteration 4: dr2 = 0.26E-07 scf iteration 5: dr2 = 0.67E-09 scf iteration 6: dr2 = 0.13E-10 0.35189 0.00301 Screened Coulomb: q = 0.500 -0.500 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.26E-07 scf iteration 5: dr2 = 0.59E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.86E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-02 scf iteration 2: dr2 = 0.12E-02 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.48E-08 scf iteration 5: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.59E-04 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.48E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.26E-07 scf iteration 5: dr2 = 0.59E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Written scrcoul for iq = 19 iq = 20 Screened Coulomb: q = 0.667 -0.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-02 scf iteration 2: dr2 = 0.35E-02 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.22E-10 0.29914 0.00342 Screened Coulomb: q = 0.667 -0.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.29E-04 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.32E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.38E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.57E-03 scf iteration 3: dr2 = 0.98E-07 scf iteration 4: dr2 = 0.49E-08 scf iteration 5: dr2 = 0.99E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.14E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.93E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.78E-09 scf iteration 6: dr2 = 0.31E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Written scrcoul for iq = 20 iq = 21 Screened Coulomb: q = 0.833 -0.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.23E-11 0.30128 0.00345 Screened Coulomb: q = 0.833 -0.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.71E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.71E-09 scf iteration 6: dr2 = 0.17E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.10E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.52E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.88E-04 scf iteration 2: dr2 = 0.84E-05 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.13E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Written scrcoul for iq = 21 iq = 22 Screened Coulomb: q = 1.000 0.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.64E-03 scf iteration 3: dr2 = 0.37E-07 scf iteration 4: dr2 = 0.32E-08 scf iteration 5: dr2 = 0.61E-11 0.35476 0.00348 Screened Coulomb: q = 1.000 0.000 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-04 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.29E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-04 scf iteration 2: dr2 = 0.82E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.29E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Written scrcoul for iq = 22 iq = 23 Screened Coulomb: q = 1.167 0.167 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.94E-10 0.42124 0.00341 Screened Coulomb: q = 1.167 0.167 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.72E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.90E-09 scf iteration 6: dr2 = 0.10E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.44E-03 scf iteration 2: dr2 = 0.55E-04 scf iteration 3: dr2 = 0.99E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.63E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.78E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.52E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Written scrcoul for iq = 23 iq = 24 Screened Coulomb: q = 1.333 0.333 -0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.93E-11 0.49762 0.00316 Screened Coulomb: q = 1.333 0.333 -0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 -0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.38E-04 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.78E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 -0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.33E-03 scf iteration 2: dr2 = 0.16E-03 scf iteration 3: dr2 = 0.79E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.78E-08 scf iteration 6: dr2 = 0.65E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 -0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.76E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 -0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.68E-05 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.65E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.60E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 -0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Written scrcoul for iq = 24 iq = 25 Screened Coulomb: q = 0.667 -0.667 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.67E-02 scf iteration 3: dr2 = 0.14E-04 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.60E-10 0.45738 0.00280 Screened Coulomb: q = 0.667 -0.667 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.53E-04 scf iteration 3: dr2 = 0.60E-04 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.64E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.81E-02 scf iteration 2: dr2 = 0.17E-01 scf iteration 3: dr2 = 0.20E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.64E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-03 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.36E-06 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.78E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.53E-04 scf iteration 3: dr2 = 0.60E-04 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Written scrcoul for iq = 25 iq = 26 Screened Coulomb: q = 0.833 -0.500 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.60E-10 0.40448 0.00333 Screened Coulomb: q = 0.833 -0.500 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.58E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.69E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.96E-08 scf iteration 5: dr2 = 0.96E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.74E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Written scrcoul for iq = 26 iq = 27 Screened Coulomb: q = 1.000 -0.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.34E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.52E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.23E-11 0.38936 0.00344 Screened Coulomb: q = 1.000 -0.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.65E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.35E-05 scf iteration 4: dr2 = 0.68E-07 scf iteration 5: dr2 = 0.47E-08 scf iteration 6: dr2 = 0.31E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.58E-09 scf iteration 6: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.64E-09 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-04 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.85E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.65E-11 0.00000 0.00000 Written scrcoul for iq = 27 iq = 28 Screened Coulomb: q = 1.167 -0.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.94E-10 0.42124 0.00341 Screened Coulomb: q = 1.167 -0.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.72E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.44E-03 scf iteration 2: dr2 = 0.55E-04 scf iteration 3: dr2 = 0.99E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.90E-09 scf iteration 6: dr2 = 0.10E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.63E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.49E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Written scrcoul for iq = 28 iq = 29 Screened Coulomb: q = 1.333 0.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-03 scf iteration 2: dr2 = 0.24E-04 scf iteration 3: dr2 = 0.42E-07 scf iteration 4: dr2 = 0.29E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.12E-10 0.47577 0.00324 Screened Coulomb: q = 1.333 0.000 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.70E-06 scf iteration 4: dr2 = 0.49E-06 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.70E-06 scf iteration 4: dr2 = 0.49E-06 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.70E-06 scf iteration 4: dr2 = 0.50E-06 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.91E-04 scf iteration 2: dr2 = 0.90E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.57E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.91E-04 scf iteration 2: dr2 = 0.90E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.58E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.71E-06 scf iteration 4: dr2 = 0.50E-06 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Written scrcoul for iq = 29 iq = 30 Screened Coulomb: q = 1.500 0.167 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-03 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.16E-03 scf iteration 4: dr2 = 0.51E-07 scf iteration 5: dr2 = 0.49E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.77E-11 0.53441 0.00299 Screened Coulomb: q = 1.500 0.167 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.47E-03 scf iteration 2: dr2 = 0.60E-03 scf iteration 3: dr2 = 0.50E-04 scf iteration 4: dr2 = 0.81E-07 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.69E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.43E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.71E-11 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-04 scf iteration 2: dr2 = 0.17E-03 scf iteration 3: dr2 = 0.53E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.71E-11 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Written scrcoul for iq = 30 iq = 31 Screened Coulomb: q = 0.833 -0.833 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.13E+00 scf iteration 3: dr2 = 0.10E-02 scf iteration 4: dr2 = 0.24E-06 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.41E-10 0.54682 0.00255 Screened Coulomb: q = 0.833 -0.833 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.46E-03 scf iteration 3: dr2 = 0.24E-03 scf iteration 4: dr2 = 0.47E-06 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.56E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.833 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.35E-03 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.38E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.38E-09 scf iteration 7: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.833 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-01 scf iteration 2: dr2 = 0.25E+00 scf iteration 3: dr2 = 0.42E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.56E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.833 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.35E-03 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.37E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.37E-09 scf iteration 7: dr2 = 0.17E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.833 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-02 scf iteration 2: dr2 = 0.34E-01 scf iteration 3: dr2 = 0.12E-04 scf iteration 4: dr2 = 0.23E-05 scf iteration 5: dr2 = 0.43E-07 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.43E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.833 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.46E-03 scf iteration 3: dr2 = 0.24E-03 scf iteration 4: dr2 = 0.48E-06 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.56E-10 0.00000 0.00000 Written scrcoul for iq = 31 iq = 32 Screened Coulomb: q = 1.000 -0.667 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.43E-02 scf iteration 3: dr2 = 0.25E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.83E-08 scf iteration 6: dr2 = 0.68E-10 0.49867 0.00304 Screened Coulomb: q = 1.000 -0.667 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.667 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.22E-06 scf iteration 5: dr2 = 0.34E-08 scf iteration 6: dr2 = 0.38E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.667 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-01 scf iteration 2: dr2 = 0.69E-01 scf iteration 3: dr2 = 0.63E-06 scf iteration 4: dr2 = 0.84E-08 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.35E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.667 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.82E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.667 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.22E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.38E-06 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.96E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.667 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.70E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Written scrcoul for iq = 32 iq = 33 Screened Coulomb: q = 1.167 -0.500 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.77E-11 0.48158 0.00319 Screened Coulomb: q = 1.167 -0.500 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.500 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.27E-03 scf iteration 3: dr2 = 0.50E-05 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.57E-08 scf iteration 6: dr2 = 0.43E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.500 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.500 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.500 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.74E-04 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.500 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Written scrcoul for iq = 33 iq = 34 Screened Coulomb: q = 1.333 -0.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.93E-11 0.49763 0.00316 Screened Coulomb: q = 1.333 -0.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 -0.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.33E-03 scf iteration 2: dr2 = 0.16E-03 scf iteration 3: dr2 = 0.79E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.78E-08 scf iteration 6: dr2 = 0.65E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 -0.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.38E-04 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.78E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 -0.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.76E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 -0.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-04 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.12E-07 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 -0.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Written scrcoul for iq = 34 iq = 35 Screened Coulomb: q = 1.500 -0.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-03 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.16E-03 scf iteration 4: dr2 = 0.51E-07 scf iteration 5: dr2 = 0.49E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.77E-11 0.53441 0.00299 Screened Coulomb: q = 1.500 -0.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 -0.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.47E-03 scf iteration 2: dr2 = 0.60E-03 scf iteration 3: dr2 = 0.50E-04 scf iteration 4: dr2 = 0.81E-07 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 -0.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 -0.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.43E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.71E-11 0.00000 0.00000 Screened Coulomb: q = 1.500 -0.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.24E-03 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.38E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 -0.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Written scrcoul for iq = 35 iq = 36 Screened Coulomb: q = 1.667 0.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.39E-03 scf iteration 2: dr2 = 0.29E-05 scf iteration 3: dr2 = 0.81E-07 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.25E-07 scf iteration 6: dr2 = 0.63E-10 0.58075 0.00271 Screened Coulomb: q = 1.667 0.000 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-03 scf iteration 2: dr2 = 0.42E-02 scf iteration 3: dr2 = 0.36E-04 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.11E-07 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = 1.667 0.000 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.42E-02 scf iteration 3: dr2 = 0.37E-04 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.11E-07 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = 1.667 0.000 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.42E-02 scf iteration 3: dr2 = 0.37E-04 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.11E-07 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = 1.667 0.000 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.63E-03 scf iteration 2: dr2 = 0.58E-02 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.18E-06 scf iteration 5: dr2 = 0.90E-08 scf iteration 6: dr2 = 0.22E-09 scf iteration 7: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 1.667 0.000 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.63E-03 scf iteration 2: dr2 = 0.58E-02 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.18E-06 scf iteration 5: dr2 = 0.86E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = 1.667 0.000 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.42E-02 scf iteration 3: dr2 = 0.37E-04 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.11E-07 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.19E-10 0.00000 0.00000 Written scrcoul for iq = 36 iq = 37 Screened Coulomb: q = -0.167 0.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-01 scf iteration 2: dr2 = 0.26E+00 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.15E-07 scf iteration 5: dr2 = 0.42E-09 scf iteration 6: dr2 = 0.20E-11 0.14220 0.00278 Screened Coulomb: q = -0.167 0.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.39E-03 scf iteration 2: dr2 = 0.17E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.14E-08 scf iteration 5: dr2 = 0.82E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.29E-08 scf iteration 5: dr2 = 0.62E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.29E-08 scf iteration 5: dr2 = 0.62E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.29E-08 scf iteration 5: dr2 = 0.63E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.39E-03 scf iteration 2: dr2 = 0.17E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.14E-08 scf iteration 5: dr2 = 0.82E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.19E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.51E-08 scf iteration 5: dr2 = 0.12E-09 scf iteration 6: dr2 = 0.16E-11 0.00000 0.00000 Written scrcoul for iq = 37 iq = 38 Screened Coulomb: q = 0.000 0.333 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-01 scf iteration 2: dr2 = 0.23E+00 scf iteration 3: dr2 = 0.73E-06 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.51E-10 0.14096 0.00277 Screened Coulomb: q = 0.000 0.333 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.48E-03 scf iteration 2: dr2 = 0.17E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.21E-08 scf iteration 5: dr2 = 0.74E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.48E-03 scf iteration 2: dr2 = 0.17E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.21E-08 scf iteration 5: dr2 = 0.74E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.96E-07 scf iteration 4: dr2 = 0.40E-08 scf iteration 5: dr2 = 0.10E-09 scf iteration 6: dr2 = 0.36E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.96E-07 scf iteration 4: dr2 = 0.40E-08 scf iteration 5: dr2 = 0.10E-09 scf iteration 6: dr2 = 0.36E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.48E-03 scf iteration 2: dr2 = 0.17E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.21E-08 scf iteration 5: dr2 = 0.74E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.96E-07 scf iteration 4: dr2 = 0.40E-08 scf iteration 5: dr2 = 0.11E-09 scf iteration 6: dr2 = 0.36E-11 0.00000 0.00000 Written scrcoul for iq = 38 iq = 39 Screened Coulomb: q = 0.167 0.500 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.35E-01 scf iteration 3: dr2 = 0.66E-06 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.35E-11 0.20187 0.00316 Screened Coulomb: q = 0.167 0.500 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-03 scf iteration 2: dr2 = 0.39E-04 scf iteration 3: dr2 = 0.77E-07 scf iteration 4: dr2 = 0.32E-08 scf iteration 5: dr2 = 0.91E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.54E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.51E-05 scf iteration 3: dr2 = 0.72E-07 scf iteration 4: dr2 = 0.16E-08 scf iteration 5: dr2 = 0.86E-10 0.00000 0.00000 Written scrcoul for iq = 39 iq = 40 Screened Coulomb: q = 0.333 0.667 -0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-02 scf iteration 2: dr2 = 0.35E-02 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.23E-10 0.29914 0.00342 Screened Coulomb: q = 0.333 0.667 -0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 -0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.57E-03 scf iteration 3: dr2 = 0.98E-07 scf iteration 4: dr2 = 0.48E-08 scf iteration 5: dr2 = 0.97E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 -0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.14E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 -0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.14E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.93E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 -0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 -0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.53E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.18E-07 scf iteration 5: dr2 = 0.41E-09 scf iteration 6: dr2 = 0.41E-10 0.00000 0.00000 Written scrcoul for iq = 40 iq = 41 Screened Coulomb: q = 0.500 0.833 -0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.59E-10 0.40447 0.00333 Screened Coulomb: q = 0.500 0.833 -0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.69E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.96E-08 scf iteration 5: dr2 = 0.95E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.75E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.63E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.73E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.47E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.79E-09 scf iteration 6: dr2 = 0.92E-10 0.00000 0.00000 Written scrcoul for iq = 41 iq = 42 Screened Coulomb: q = 0.667 1.000 -0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.43E-02 scf iteration 3: dr2 = 0.25E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.83E-08 scf iteration 6: dr2 = 0.68E-10 0.49867 0.00304 Screened Coulomb: q = 0.667 1.000 -0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.70E-05 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-01 scf iteration 2: dr2 = 0.69E-01 scf iteration 3: dr2 = 0.63E-06 scf iteration 4: dr2 = 0.84E-08 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.82E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.83E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.71E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-03 scf iteration 2: dr2 = 0.63E-04 scf iteration 3: dr2 = 0.11E-03 scf iteration 4: dr2 = 0.52E-07 scf iteration 5: dr2 = 0.91E-09 scf iteration 6: dr2 = 0.57E-10 0.00000 0.00000 Written scrcoul for iq = 42 iq = 43 Screened Coulomb: q = 0.000 0.000 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-01 scf iteration 2: dr2 = 0.23E+00 scf iteration 3: dr2 = 0.72E-06 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.50E-10 0.14096 0.00277 Screened Coulomb: q = 0.000 0.000 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.48E-03 scf iteration 2: dr2 = 0.17E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.21E-08 scf iteration 5: dr2 = 0.74E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.96E-07 scf iteration 4: dr2 = 0.40E-08 scf iteration 5: dr2 = 0.10E-09 scf iteration 6: dr2 = 0.36E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.48E-03 scf iteration 2: dr2 = 0.17E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.21E-08 scf iteration 5: dr2 = 0.74E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.96E-07 scf iteration 4: dr2 = 0.40E-08 scf iteration 5: dr2 = 0.10E-09 scf iteration 6: dr2 = 0.36E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.96E-07 scf iteration 4: dr2 = 0.40E-08 scf iteration 5: dr2 = 0.10E-09 scf iteration 6: dr2 = 0.36E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.96E-07 scf iteration 4: dr2 = 0.40E-08 scf iteration 5: dr2 = 0.11E-09 scf iteration 6: dr2 = 0.36E-11 0.00000 0.00000 Written scrcoul for iq = 43 iq = 44 Screened Coulomb: q = 0.167 0.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-01 scf iteration 2: dr2 = 0.26E+00 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.15E-07 scf iteration 5: dr2 = 0.42E-09 scf iteration 6: dr2 = 0.20E-11 0.14220 0.00278 Screened Coulomb: q = 0.167 0.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.59E-03 scf iteration 2: dr2 = 0.32E-05 scf iteration 3: dr2 = 0.76E-07 scf iteration 4: dr2 = 0.93E-09 scf iteration 5: dr2 = 0.56E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.39E-03 scf iteration 2: dr2 = 0.17E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.14E-08 scf iteration 5: dr2 = 0.82E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.39E-03 scf iteration 2: dr2 = 0.17E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.14E-08 scf iteration 5: dr2 = 0.82E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.19E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.51E-08 scf iteration 5: dr2 = 0.12E-09 scf iteration 6: dr2 = 0.16E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.29E-08 scf iteration 5: dr2 = 0.62E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.29E-08 scf iteration 5: dr2 = 0.63E-10 0.00000 0.00000 Written scrcoul for iq = 44 iq = 45 Screened Coulomb: q = 0.333 0.333 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-01 scf iteration 2: dr2 = 0.70E-01 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.72E-08 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.20E-11 0.18003 0.00308 Screened Coulomb: q = 0.333 0.333 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.90E-07 scf iteration 4: dr2 = 0.57E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.90E-07 scf iteration 4: dr2 = 0.57E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.39E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.21E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.77E-05 scf iteration 3: dr2 = 0.20E-06 scf iteration 4: dr2 = 0.67E-08 scf iteration 5: dr2 = 0.33E-09 scf iteration 6: dr2 = 0.14E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.39E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.21E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.39E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.21E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Written scrcoul for iq = 45 iq = 46 Screened Coulomb: q = 0.500 0.500 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.28E-10 0.26567 0.00336 Screened Coulomb: q = 0.500 0.500 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.87E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-02 scf iteration 2: dr2 = 0.25E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.79E-08 scf iteration 5: dr2 = 0.14E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.22E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.74E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.19E-06 scf iteration 4: dr2 = 0.81E-08 scf iteration 5: dr2 = 0.86E-09 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.46E-08 scf iteration 5: dr2 = 0.38E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.46E-08 scf iteration 5: dr2 = 0.38E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Written scrcoul for iq = 46 iq = 47 Screened Coulomb: q = 0.667 0.667 -0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.12E-02 scf iteration 3: dr2 = 0.39E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.85E-09 scf iteration 6: dr2 = 0.21E-10 0.37114 0.00335 Screened Coulomb: q = 0.667 0.667 -0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-03 scf iteration 2: dr2 = 0.57E-04 scf iteration 3: dr2 = 0.16E-04 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 -0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-02 scf iteration 2: dr2 = 0.31E-02 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.78E-08 scf iteration 5: dr2 = 0.26E-09 scf iteration 6: dr2 = 0.23E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 -0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 -0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.51E-06 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.26E-08 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 -0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.45E-07 scf iteration 5: dr2 = 0.21E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 -0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.21E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Written scrcoul for iq = 47 iq = 48 Screened Coulomb: q = 0.833 0.833 -0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.47063 0.00309 Screened Coulomb: q = 0.833 0.833 -0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.85E-04 scf iteration 3: dr2 = 0.13E-03 scf iteration 4: dr2 = 0.65E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.34E-01 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.86E-04 scf iteration 3: dr2 = 0.26E-04 scf iteration 4: dr2 = 0.70E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.62E-04 scf iteration 2: dr2 = 0.24E-04 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.49E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.97E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.24E-03 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.71E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.24E-03 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.71E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Written scrcoul for iq = 48 iq = 49 Screened Coulomb: q = 0.167 -0.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.35E-01 scf iteration 3: dr2 = 0.66E-06 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.35E-11 0.20187 0.00316 Screened Coulomb: q = 0.167 -0.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-03 scf iteration 2: dr2 = 0.39E-04 scf iteration 3: dr2 = 0.77E-07 scf iteration 4: dr2 = 0.32E-08 scf iteration 5: dr2 = 0.91E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.54E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.36E-06 scf iteration 4: dr2 = 0.80E-08 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.73E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.51E-05 scf iteration 3: dr2 = 0.72E-07 scf iteration 4: dr2 = 0.16E-08 scf iteration 5: dr2 = 0.86E-10 0.00000 0.00000 Written scrcoul for iq = 49 iq = 50 Screened Coulomb: q = 0.333 0.000 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-01 scf iteration 2: dr2 = 0.70E-01 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.72E-08 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.20E-11 0.18003 0.00308 Screened Coulomb: q = 0.333 0.000 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.90E-07 scf iteration 4: dr2 = 0.57E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.39E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.21E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.90E-07 scf iteration 4: dr2 = 0.57E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.77E-05 scf iteration 3: dr2 = 0.20E-06 scf iteration 4: dr2 = 0.67E-08 scf iteration 5: dr2 = 0.33E-09 scf iteration 6: dr2 = 0.14E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.77E-05 scf iteration 3: dr2 = 0.20E-06 scf iteration 4: dr2 = 0.67E-08 scf iteration 5: dr2 = 0.33E-09 scf iteration 6: dr2 = 0.14E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.39E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.21E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Written scrcoul for iq = 50 iq = 51 Screened Coulomb: q = 0.500 0.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.35E-01 scf iteration 3: dr2 = 0.66E-06 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.35E-11 0.20188 0.00316 Screened Coulomb: q = 0.500 0.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-03 scf iteration 2: dr2 = 0.39E-04 scf iteration 3: dr2 = 0.76E-07 scf iteration 4: dr2 = 0.33E-08 scf iteration 5: dr2 = 0.90E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.36E-06 scf iteration 4: dr2 = 0.80E-08 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.71E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.21E-06 scf iteration 4: dr2 = 0.94E-08 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.13E-10 0.00000 0.00000 Written scrcoul for iq = 51 iq = 52 Screened Coulomb: q = 0.667 0.333 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.91E-08 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.30E-11 0.25742 0.00342 Screened Coulomb: q = 0.667 0.333 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.89E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.38E-03 scf iteration 2: dr2 = 0.83E-05 scf iteration 3: dr2 = 0.28E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.94E-08 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.38E-03 scf iteration 2: dr2 = 0.83E-05 scf iteration 3: dr2 = 0.28E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Written scrcoul for iq = 52 iq = 53 Screened Coulomb: q = 0.833 0.500 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34513 0.00352 Screened Coulomb: q = 0.833 0.500 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.49E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.36E-04 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.19E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.89E-08 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.47E-10 0.00000 0.00000 Written scrcoul for iq = 53 iq = 54 Screened Coulomb: q = 1.000 0.667 -0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44290 0.00332 Screened Coulomb: q = 1.000 0.667 -0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 -0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.98E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 -0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.92E-05 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.41E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 -0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 -0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.37E-07 scf iteration 5: dr2 = 0.10E-07 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.98E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 -0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.93E-05 scf iteration 3: dr2 = 0.73E-06 scf iteration 4: dr2 = 0.31E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.12E-10 0.00000 0.00000 Written scrcoul for iq = 54 iq = 55 Screened Coulomb: q = 0.333 -0.333 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-02 scf iteration 2: dr2 = 0.35E-02 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.23E-10 0.29914 0.00342 Screened Coulomb: q = 0.333 -0.333 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.14E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.93E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.57E-03 scf iteration 3: dr2 = 0.98E-07 scf iteration 4: dr2 = 0.48E-08 scf iteration 5: dr2 = 0.97E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.14E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.78E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.53E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.18E-07 scf iteration 5: dr2 = 0.41E-09 scf iteration 6: dr2 = 0.41E-10 0.00000 0.00000 Written scrcoul for iq = 55 iq = 56 Screened Coulomb: q = 0.500 -0.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.28E-10 0.26567 0.00336 Screened Coulomb: q = 0.500 -0.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.87E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.22E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.74E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-02 scf iteration 2: dr2 = 0.25E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.79E-08 scf iteration 5: dr2 = 0.14E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.19E-06 scf iteration 4: dr2 = 0.81E-08 scf iteration 5: dr2 = 0.86E-09 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.40E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.46E-08 scf iteration 5: dr2 = 0.38E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Written scrcoul for iq = 56 iq = 57 Screened Coulomb: q = 0.667 0.000 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.91E-08 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.30E-11 0.25742 0.00342 Screened Coulomb: q = 0.667 0.000 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.89E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.38E-03 scf iteration 2: dr2 = 0.83E-05 scf iteration 3: dr2 = 0.28E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.38E-03 scf iteration 2: dr2 = 0.83E-05 scf iteration 3: dr2 = 0.28E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Written scrcoul for iq = 57 iq = 58 Screened Coulomb: q = 0.833 0.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.84E-09 scf iteration 6: dr2 = 0.23E-11 0.30127 0.00345 Screened Coulomb: q = 0.833 0.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.10E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.52E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.88E-04 scf iteration 2: dr2 = 0.84E-05 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.13E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.71E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.69E-09 scf iteration 6: dr2 = 0.17E-10 0.00000 0.00000 Written scrcoul for iq = 58 iq = 59 Screened Coulomb: q = 1.000 0.333 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.53E-03 scf iteration 3: dr2 = 0.91E-07 scf iteration 4: dr2 = 0.99E-08 scf iteration 5: dr2 = 0.36E-09 scf iteration 6: dr2 = 0.30E-11 0.36616 0.00353 Screened Coulomb: q = 1.000 0.333 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.68E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.47E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.31E-09 scf iteration 6: dr2 = 0.43E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.47E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Written scrcoul for iq = 59 iq = 60 Screened Coulomb: q = 1.167 0.500 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44841 0.00336 Screened Coulomb: q = 1.167 0.500 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.38E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.43E-09 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.92E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-03 scf iteration 2: dr2 = 0.43E-04 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.66E-09 scf iteration 7: dr2 = 0.30E-10 0.00000 0.00000 Written scrcoul for iq = 60 iq = 61 Screened Coulomb: q = 0.500 -0.500 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.60E-10 0.40448 0.00333 Screened Coulomb: q = 0.500 -0.500 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.74E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.63E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.69E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.96E-08 scf iteration 5: dr2 = 0.96E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.73E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.47E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.79E-09 scf iteration 6: dr2 = 0.91E-10 0.00000 0.00000 Written scrcoul for iq = 61 iq = 62 Screened Coulomb: q = 0.667 -0.333 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.12E-02 scf iteration 3: dr2 = 0.39E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.85E-09 scf iteration 6: dr2 = 0.21E-10 0.37114 0.00335 Screened Coulomb: q = 0.667 -0.333 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-03 scf iteration 2: dr2 = 0.57E-04 scf iteration 3: dr2 = 0.16E-04 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-02 scf iteration 2: dr2 = 0.31E-02 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.78E-08 scf iteration 5: dr2 = 0.26E-09 scf iteration 6: dr2 = 0.23E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.52E-06 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.26E-08 scf iteration 6: dr2 = 0.69E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.77E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.80E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.43E-07 scf iteration 5: dr2 = 0.21E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Written scrcoul for iq = 62 iq = 63 Screened Coulomb: q = 0.833 -0.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34513 0.00352 Screened Coulomb: q = 0.833 -0.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.36E-04 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.48E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.89E-08 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.47E-10 0.00000 0.00000 Written scrcoul for iq = 63 iq = 64 Screened Coulomb: q = 1.000 0.000 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.53E-03 scf iteration 3: dr2 = 0.91E-07 scf iteration 4: dr2 = 0.99E-08 scf iteration 5: dr2 = 0.36E-09 scf iteration 6: dr2 = 0.30E-11 0.36616 0.00353 Screened Coulomb: q = 1.000 0.000 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.47E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.47E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Written scrcoul for iq = 64 iq = 65 Screened Coulomb: q = 1.167 0.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.93E-10 0.42125 0.00341 Screened Coulomb: q = 1.167 0.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.89E-09 scf iteration 6: dr2 = 0.10E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.49E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.60E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.44E-03 scf iteration 2: dr2 = 0.55E-04 scf iteration 3: dr2 = 0.99E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Written scrcoul for iq = 65 iq = 66 Screened Coulomb: q = 1.333 0.333 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-03 scf iteration 2: dr2 = 0.30E-04 scf iteration 3: dr2 = 0.33E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.34E-09 scf iteration 6: dr2 = 0.46E-11 0.48375 0.00326 Screened Coulomb: q = 1.333 0.333 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.45E-03 scf iteration 2: dr2 = 0.18E-03 scf iteration 3: dr2 = 0.29E-04 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.86E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-04 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.37E-08 scf iteration 6: dr2 = 0.80E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.45E-03 scf iteration 2: dr2 = 0.18E-03 scf iteration 3: dr2 = 0.29E-04 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.86E-11 0.00000 0.00000 Written scrcoul for iq = 66 iq = 67 Screened Coulomb: q = 0.667 -0.667 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.43E-02 scf iteration 3: dr2 = 0.25E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.83E-08 scf iteration 6: dr2 = 0.68E-10 0.49867 0.00304 Screened Coulomb: q = 0.667 -0.667 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.70E-05 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.82E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-01 scf iteration 2: dr2 = 0.69E-01 scf iteration 3: dr2 = 0.63E-06 scf iteration 4: dr2 = 0.84E-08 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.82E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.71E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.22E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.38E-06 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.96E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.667 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-03 scf iteration 2: dr2 = 0.63E-04 scf iteration 3: dr2 = 0.11E-03 scf iteration 4: dr2 = 0.52E-07 scf iteration 5: dr2 = 0.91E-09 scf iteration 6: dr2 = 0.57E-10 0.00000 0.00000 Written scrcoul for iq = 67 iq = 68 Screened Coulomb: q = 0.833 -0.500 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.47063 0.00309 Screened Coulomb: q = 0.833 -0.500 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.85E-04 scf iteration 3: dr2 = 0.13E-03 scf iteration 4: dr2 = 0.65E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.86E-04 scf iteration 3: dr2 = 0.26E-04 scf iteration 4: dr2 = 0.70E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.34E-01 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.62E-04 scf iteration 2: dr2 = 0.24E-04 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.49E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.97E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.34E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.81E-08 scf iteration 6: dr2 = 0.81E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.500 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.24E-03 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.71E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Written scrcoul for iq = 68 iq = 69 Screened Coulomb: q = 1.000 -0.333 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44290 0.00332 Screened Coulomb: q = 1.000 -0.333 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.61E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.92E-05 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.41E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.98E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.98E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.73E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 -0.333 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.93E-05 scf iteration 3: dr2 = 0.72E-06 scf iteration 4: dr2 = 0.31E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.12E-10 0.00000 0.00000 Written scrcoul for iq = 69 iq = 70 Screened Coulomb: q = 1.167 -0.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44841 0.00336 Screened Coulomb: q = 1.167 -0.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.38E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.42E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.40E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 -0.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-03 scf iteration 2: dr2 = 0.43E-04 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.87E-07 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.66E-09 scf iteration 7: dr2 = 0.30E-10 0.00000 0.00000 Written scrcoul for iq = 70 iq = 71 Screened Coulomb: q = 1.333 0.000 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-03 scf iteration 2: dr2 = 0.30E-04 scf iteration 3: dr2 = 0.33E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.34E-09 scf iteration 6: dr2 = 0.57E-11 0.48375 0.00326 Screened Coulomb: q = 1.333 0.000 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.45E-03 scf iteration 2: dr2 = 0.18E-03 scf iteration 3: dr2 = 0.29E-04 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.86E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.42E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.000 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.45E-03 scf iteration 2: dr2 = 0.18E-03 scf iteration 3: dr2 = 0.29E-04 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.86E-11 0.00000 0.00000 Written scrcoul for iq = 71 iq = 72 Screened Coulomb: q = 1.500 0.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-03 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.16E-03 scf iteration 4: dr2 = 0.51E-07 scf iteration 5: dr2 = 0.49E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.77E-11 0.53441 0.00299 Screened Coulomb: q = 1.500 0.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.81E-04 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.24E-03 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.27E-06 scf iteration 5: dr2 = 0.38E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.68E-11 0.00000 0.00000 Screened Coulomb: q = 1.500 0.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.47E-03 scf iteration 2: dr2 = 0.60E-03 scf iteration 3: dr2 = 0.50E-04 scf iteration 4: dr2 = 0.80E-07 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Written scrcoul for iq = 72 iq = 73 Screened Coulomb: q = -0.333 0.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-02 scf iteration 2: dr2 = 0.19E-01 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.63E-08 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.36E-11 0.23762 0.00306 Screened Coulomb: q = -0.333 0.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.19E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.92E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.64E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.19E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.98E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.19E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.98E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.19E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.98E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.19E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.92E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.64E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.75E-06 scf iteration 4: dr2 = 0.96E-08 scf iteration 5: dr2 = 0.48E-09 scf iteration 6: dr2 = 0.96E-11 0.00000 0.00000 Written scrcoul for iq = 73 iq = 74 Screened Coulomb: q = -0.167 0.500 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.35E-01 scf iteration 3: dr2 = 0.66E-06 scf iteration 4: dr2 = 0.44E-08 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.35E-11 0.20187 0.00316 Screened Coulomb: q = -0.167 0.500 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.21E-06 scf iteration 4: dr2 = 0.95E-08 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.36E-06 scf iteration 4: dr2 = 0.80E-08 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.71E-11 0.00000 0.00000 Written scrcoul for iq = 74 iq = 75 Screened Coulomb: q = 0.000 0.667 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-02 scf iteration 2: dr2 = 0.13E-01 scf iteration 3: dr2 = 0.94E-07 scf iteration 4: dr2 = 0.77E-08 scf iteration 5: dr2 = 0.80E-11 0.23432 0.00320 Screened Coulomb: q = 0.000 0.667 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.66E-03 scf iteration 2: dr2 = 0.11E-04 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.56E-08 scf iteration 5: dr2 = 0.77E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.66E-03 scf iteration 2: dr2 = 0.11E-04 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.56E-08 scf iteration 5: dr2 = 0.77E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.65E-08 scf iteration 5: dr2 = 0.23E-09 scf iteration 6: dr2 = 0.11E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.66E-08 scf iteration 5: dr2 = 0.23E-09 scf iteration 6: dr2 = 0.11E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.66E-03 scf iteration 2: dr2 = 0.11E-04 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.56E-08 scf iteration 5: dr2 = 0.77E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.66E-08 scf iteration 5: dr2 = 0.23E-09 scf iteration 6: dr2 = 0.11E-10 0.00000 0.00000 Written scrcoul for iq = 75 Green's function done only by proc 1 for now Green's function: ik0 = 1 iq = 1 iq = 2 iq = 3 FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed 7 0 3 0 2 0 0 0 1 0 4 0 6 0 Program GWHS v.0.4.8 starts ... Today is 9Jun2009 at 21:43:30 Parallel version (MPI) Number of processors in use: 8 K-points division: npool = 8 ------------------------------------------------------------------- Parameters for this run ------------------------------------------------------------------- ngmx = 19683 ngm = 411 ngm0 = 51 nr1 = 12 nr2 = 12 nr3 = 12 nr = 1728 ngms = 51 nr1s = 5 nr2s = 5 nr3s = 5 nrs = 125 Coulomb: max n. of PW perturbations per pool = 7 ------------------------------------------------------------------- Uniform q-point grid for the screened Coulomb interaction q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ), wq = 0.0046296 q( 2 ) = ( 0.1666667 0.1666667 -0.1666667 ), wq = 0.0046296 q( 3 ) = ( 0.3333333 0.3333333 -0.3333333 ), wq = 0.0046296 q( 4 ) = ( 0.5000000 0.5000000 -0.5000000 ), wq = 0.0046296 q( 5 ) = ( 0.6666667 0.6666667 -0.6666667 ), wq = 0.0046296 q( 6 ) = ( 0.8333333 0.8333333 -0.8333333 ), wq = 0.0046296 q( 7 ) = ( 0.1666667 -0.1666667 0.1666667 ), wq = 0.0046296 q( 8 ) = ( 0.3333333 0.0000000 0.0000000 ), wq = 0.0046296 q( 9 ) = ( 0.5000000 0.1666667 -0.1666667 ), wq = 0.0046296 q( 10 ) = ( 0.6666667 0.3333333 -0.3333333 ), wq = 0.0046296 q( 11 ) = ( 0.8333333 0.5000000 -0.5000000 ), wq = 0.0046296 q( 12 ) = ( 1.0000000 0.6666667 -0.6666667 ), wq = 0.0046296 q( 13 ) = ( 0.3333333 -0.3333333 0.3333333 ), wq = 0.0046296 q( 14 ) = ( 0.5000000 -0.1666667 0.1666667 ), wq = 0.0046296 q( 15 ) = ( 0.6666667 0.0000000 0.0000000 ), wq = 0.0046296 q( 16 ) = ( 0.8333333 0.1666667 -0.1666667 ), wq = 0.0046296 q( 17 ) = ( 1.0000000 0.3333333 -0.3333333 ), wq = 0.0046296 q( 18 ) = ( 1.1666667 0.5000000 -0.5000000 ), wq = 0.0046296 q( 19 ) = ( 0.5000000 -0.5000000 0.5000000 ), wq = 0.0046296 q( 20 ) = ( 0.6666667 -0.3333333 0.3333333 ), wq = 0.0046296 q( 21 ) = ( 0.8333333 -0.1666667 0.1666667 ), wq = 0.0046296 q( 22 ) = ( 1.0000000 0.0000000 0.0000000 ), wq = 0.0046296 q( 23 ) = ( 1.1666667 0.1666667 -0.1666667 ), wq = 0.0046296 q( 24 ) = ( 1.3333333 0.3333333 -0.3333333 ), wq = 0.0046296 q( 25 ) = ( 0.6666667 -0.6666667 0.6666667 ), wq = 0.0046296 q( 26 ) = ( 0.8333333 -0.5000000 0.5000000 ), wq = 0.0046296 q( 27 ) = ( 1.0000000 -0.3333333 0.3333333 ), wq = 0.0046296 q( 28 ) = ( 1.1666667 -0.1666667 0.1666667 ), wq = 0.0046296 q( 29 ) = ( 1.3333333 0.0000000 0.0000000 ), wq = 0.0046296 q( 30 ) = ( 1.5000000 0.1666667 -0.1666667 ), wq = 0.0046296 q( 31 ) = ( 0.8333333 -0.8333333 0.8333333 ), wq = 0.0046296 q( 32 ) = ( 1.0000000 -0.6666667 0.6666667 ), wq = 0.0046296 q( 33 ) = ( 1.1666667 -0.5000000 0.5000000 ), wq = 0.0046296 q( 34 ) = ( 1.3333333 -0.3333333 0.3333333 ), wq = 0.0046296 q( 35 ) = ( 1.5000000 -0.1666667 0.1666667 ), wq = 0.0046296 q( 36 ) = ( 1.6666667 0.0000000 0.0000000 ), wq = 0.0046296 q( 37 ) = ( -0.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 38 ) = ( 0.0000000 0.3333333 0.0000000 ), wq = 0.0046296 q( 39 ) = ( 0.1666667 0.5000000 -0.1666667 ), wq = 0.0046296 q( 40 ) = ( 0.3333333 0.6666667 -0.3333333 ), wq = 0.0046296 q( 41 ) = ( 0.5000000 0.8333333 -0.5000000 ), wq = 0.0046296 q( 42 ) = ( 0.6666667 1.0000000 -0.6666667 ), wq = 0.0046296 q( 43 ) = ( 0.0000000 0.0000000 0.3333333 ), wq = 0.0046296 q( 44 ) = ( 0.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 45 ) = ( 0.3333333 0.3333333 0.0000000 ), wq = 0.0046296 q( 46 ) = ( 0.5000000 0.5000000 -0.1666667 ), wq = 0.0046296 q( 47 ) = ( 0.6666667 0.6666667 -0.3333333 ), wq = 0.0046296 q( 48 ) = ( 0.8333333 0.8333333 -0.5000000 ), wq = 0.0046296 q( 49 ) = ( 0.1666667 -0.1666667 0.5000000 ), wq = 0.0046296 q( 50 ) = ( 0.3333333 0.0000000 0.3333333 ), wq = 0.0046296 q( 51 ) = ( 0.5000000 0.1666667 0.1666667 ), wq = 0.0046296 q( 52 ) = ( 0.6666667 0.3333333 0.0000000 ), wq = 0.0046296 q( 53 ) = ( 0.8333333 0.5000000 -0.1666667 ), wq = 0.0046296 q( 54 ) = ( 1.0000000 0.6666667 -0.3333333 ), wq = 0.0046296 q( 55 ) = ( 0.3333333 -0.3333333 0.6666667 ), wq = 0.0046296 q( 56 ) = ( 0.5000000 -0.1666667 0.5000000 ), wq = 0.0046296 q( 57 ) = ( 0.6666667 0.0000000 0.3333333 ), wq = 0.0046296 q( 58 ) = ( 0.8333333 0.1666667 0.1666667 ), wq = 0.0046296 q( 59 ) = ( 1.0000000 0.3333333 0.0000000 ), wq = 0.0046296 q( 60 ) = ( 1.1666667 0.5000000 -0.1666667 ), wq = 0.0046296 q( 61 ) = ( 0.5000000 -0.5000000 0.8333333 ), wq = 0.0046296 q( 62 ) = ( 0.6666667 -0.3333333 0.6666667 ), wq = 0.0046296 q( 63 ) = ( 0.8333333 -0.1666667 0.5000000 ), wq = 0.0046296 q( 64 ) = ( 1.0000000 0.0000000 0.3333333 ), wq = 0.0046296 q( 65 ) = ( 1.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 66 ) = ( 1.3333333 0.3333333 0.0000000 ), wq = 0.0046296 q( 67 ) = ( 0.6666667 -0.6666667 1.0000000 ), wq = 0.0046296 q( 68 ) = ( 0.8333333 -0.5000000 0.8333333 ), wq = 0.0046296 q( 69 ) = ( 1.0000000 -0.3333333 0.6666667 ), wq = 0.0046296 q( 70 ) = ( 1.1666667 -0.1666667 0.5000000 ), wq = 0.0046296 q( 71 ) = ( 1.3333333 0.0000000 0.3333333 ), wq = 0.0046296 q( 72 ) = ( 1.5000000 0.1666667 0.1666667 ), wq = 0.0046296 q( 73 ) = ( -0.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q( 74 ) = ( -0.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q( 75 ) = ( 0.0000000 0.6666667 0.0000000 ), wq = 0.0046296 q( 76 ) = ( 0.1666667 0.8333333 -0.1666667 ), wq = 0.0046296 q( 77 ) = ( 0.3333333 1.0000000 -0.3333333 ), wq = 0.0046296 q( 78 ) = ( 0.5000000 1.1666667 -0.5000000 ), wq = 0.0046296 q( 79 ) = ( -0.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q( 80 ) = ( 0.0000000 0.3333333 0.3333333 ), wq = 0.0046296 q( 81 ) = ( 0.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q( 82 ) = ( 0.3333333 0.6666667 0.0000000 ), wq = 0.0046296 q( 83 ) = ( 0.5000000 0.8333333 -0.1666667 ), wq = 0.0046296 q( 84 ) = ( 0.6666667 1.0000000 -0.3333333 ), wq = 0.0046296 q( 85 ) = ( 0.0000000 0.0000000 0.6666667 ), wq = 0.0046296 q( 86 ) = ( 0.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q( 87 ) = ( 0.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q( 88 ) = ( 0.5000000 0.5000000 0.1666667 ), wq = 0.0046296 q( 89 ) = ( 0.6666667 0.6666667 0.0000000 ), wq = 0.0046296 q( 90 ) = ( 0.8333333 0.8333333 -0.1666667 ), wq = 0.0046296 q( 91 ) = ( 0.1666667 -0.1666667 0.8333333 ), wq = 0.0046296 q( 92 ) = ( 0.3333333 0.0000000 0.6666667 ), wq = 0.0046296 q( 93 ) = ( 0.5000000 0.1666667 0.5000000 ), wq = 0.0046296 q( 94 ) = ( 0.6666667 0.3333333 0.3333333 ), wq = 0.0046296 q( 95 ) = ( 0.8333333 0.5000000 0.1666667 ), wq = 0.0046296 q( 96 ) = ( 1.0000000 0.6666667 0.0000000 ), wq = 0.0046296 q( 97 ) = ( 0.3333333 -0.3333333 1.0000000 ), wq = 0.0046296 q( 98 ) = ( 0.5000000 -0.1666667 0.8333333 ), wq = 0.0046296 q( 99 ) = ( 0.6666667 0.0000000 0.6666667 ), wq = 0.0046296 q(100 ) = ( 0.8333333 0.1666667 0.5000000 ), wq = 0.0046296 q(101 ) = ( 1.0000000 0.3333333 0.3333333 ), wq = 0.0046296 q(102 ) = ( 1.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q(103 ) = ( 0.5000000 -0.5000000 1.1666667 ), wq = 0.0046296 q(104 ) = ( 0.6666667 -0.3333333 1.0000000 ), wq = 0.0046296 q(105 ) = ( 0.8333333 -0.1666667 0.8333333 ), wq = 0.0046296 q(106 ) = ( 1.0000000 0.0000000 0.6666667 ), wq = 0.0046296 q(107 ) = ( 1.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q(108 ) = ( 1.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q(109 ) = ( -0.5000000 0.5000000 0.5000000 ), wq = 0.0046296 q(110 ) = ( -0.3333333 0.6666667 0.3333333 ), wq = 0.0046296 q(111 ) = ( -0.1666667 0.8333333 0.1666667 ), wq = 0.0046296 q(112 ) = ( 0.0000000 1.0000000 0.0000000 ), wq = 0.0046296 q(113 ) = ( 0.1666667 1.1666667 -0.1666667 ), wq = 0.0046296 q(114 ) = ( 0.3333333 1.3333333 -0.3333333 ), wq = 0.0046296 q(115 ) = ( -0.3333333 0.3333333 0.6666667 ), wq = 0.0046296 q(116 ) = ( -0.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(117 ) = ( 0.0000000 0.6666667 0.3333333 ), wq = 0.0046296 q(118 ) = ( 0.1666667 0.8333333 0.1666667 ), wq = 0.0046296 q(119 ) = ( 0.3333333 1.0000000 0.0000000 ), wq = 0.0046296 q(120 ) = ( 0.5000000 1.1666667 -0.1666667 ), wq = 0.0046296 q(121 ) = ( -0.1666667 0.1666667 0.8333333 ), wq = 0.0046296 q(122 ) = ( 0.0000000 0.3333333 0.6666667 ), wq = 0.0046296 q(123 ) = ( 0.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(124 ) = ( 0.3333333 0.6666667 0.3333333 ), wq = 0.0046296 q(125 ) = ( 0.5000000 0.8333333 0.1666667 ), wq = 0.0046296 q(126 ) = ( 0.6666667 1.0000000 0.0000000 ), wq = 0.0046296 q(127 ) = ( 0.0000000 0.0000000 1.0000000 ), wq = 0.0046296 q(128 ) = ( 0.1666667 0.1666667 0.8333333 ), wq = 0.0046296 q(129 ) = ( 0.3333333 0.3333333 0.6666667 ), wq = 0.0046296 q(130 ) = ( 0.5000000 0.5000000 0.5000000 ), wq = 0.0046296 q(131 ) = ( 0.6666667 0.6666667 0.3333333 ), wq = 0.0046296 q(132 ) = ( 0.8333333 0.8333333 0.1666667 ), wq = 0.0046296 q(133 ) = ( 0.1666667 -0.1666667 1.1666667 ), wq = 0.0046296 q(134 ) = ( 0.3333333 0.0000000 1.0000000 ), wq = 0.0046296 q(135 ) = ( 0.5000000 0.1666667 0.8333333 ), wq = 0.0046296 q(136 ) = ( 0.6666667 0.3333333 0.6666667 ), wq = 0.0046296 q(137 ) = ( 0.8333333 0.5000000 0.5000000 ), wq = 0.0046296 q(138 ) = ( 1.0000000 0.6666667 0.3333333 ), wq = 0.0046296 q(139 ) = ( 0.3333333 -0.3333333 1.3333333 ), wq = 0.0046296 q(140 ) = ( 0.5000000 -0.1666667 1.1666667 ), wq = 0.0046296 q(141 ) = ( 0.6666667 0.0000000 1.0000000 ), wq = 0.0046296 q(142 ) = ( 0.8333333 0.1666667 0.8333333 ), wq = 0.0046296 q(143 ) = ( 1.0000000 0.3333333 0.6666667 ), wq = 0.0046296 q(144 ) = ( 1.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(145 ) = ( -0.6666667 0.6666667 0.6666667 ), wq = 0.0046296 q(146 ) = ( -0.5000000 0.8333333 0.5000000 ), wq = 0.0046296 q(147 ) = ( -0.3333333 1.0000000 0.3333333 ), wq = 0.0046296 q(148 ) = ( -0.1666667 1.1666667 0.1666667 ), wq = 0.0046296 q(149 ) = ( 0.0000000 1.3333333 0.0000000 ), wq = 0.0046296 q(150 ) = ( 0.1666667 1.5000000 -0.1666667 ), wq = 0.0046296 q(151 ) = ( -0.5000000 0.5000000 0.8333333 ), wq = 0.0046296 q(152 ) = ( -0.3333333 0.6666667 0.6666667 ), wq = 0.0046296 q(153 ) = ( -0.1666667 0.8333333 0.5000000 ), wq = 0.0046296 q(154 ) = ( 0.0000000 1.0000000 0.3333333 ), wq = 0.0046296 q(155 ) = ( 0.1666667 1.1666667 0.1666667 ), wq = 0.0046296 q(156 ) = ( 0.3333333 1.3333333 0.0000000 ), wq = 0.0046296 q(157 ) = ( -0.3333333 0.3333333 1.0000000 ), wq = 0.0046296 q(158 ) = ( -0.1666667 0.5000000 0.8333333 ), wq = 0.0046296 q(159 ) = ( 0.0000000 0.6666667 0.6666667 ), wq = 0.0046296 q(160 ) = ( 0.1666667 0.8333333 0.5000000 ), wq = 0.0046296 q(161 ) = ( 0.3333333 1.0000000 0.3333333 ), wq = 0.0046296 q(162 ) = ( 0.5000000 1.1666667 0.1666667 ), wq = 0.0046296 q(163 ) = ( -0.1666667 0.1666667 1.1666667 ), wq = 0.0046296 q(164 ) = ( 0.0000000 0.3333333 1.0000000 ), wq = 0.0046296 q(165 ) = ( 0.1666667 0.5000000 0.8333333 ), wq = 0.0046296 q(166 ) = ( 0.3333333 0.6666667 0.6666667 ), wq = 0.0046296 q(167 ) = ( 0.5000000 0.8333333 0.5000000 ), wq = 0.0046296 q(168 ) = ( 0.6666667 1.0000000 0.3333333 ), wq = 0.0046296 q(169 ) = ( 0.0000000 0.0000000 1.3333333 ), wq = 0.0046296 q(170 ) = ( 0.1666667 0.1666667 1.1666667 ), wq = 0.0046296 q(171 ) = ( 0.3333333 0.3333333 1.0000000 ), wq = 0.0046296 q(172 ) = ( 0.5000000 0.5000000 0.8333333 ), wq = 0.0046296 q(173 ) = ( 0.6666667 0.6666667 0.6666667 ), wq = 0.0046296 q(174 ) = ( 0.8333333 0.8333333 0.5000000 ), wq = 0.0046296 q(175 ) = ( 0.1666667 -0.1666667 1.5000000 ), wq = 0.0046296 q(176 ) = ( 0.3333333 0.0000000 1.3333333 ), wq = 0.0046296 q(177 ) = ( 0.5000000 0.1666667 1.1666667 ), wq = 0.0046296 q(178 ) = ( 0.6666667 0.3333333 1.0000000 ), wq = 0.0046296 q(179 ) = ( 0.8333333 0.5000000 0.8333333 ), wq = 0.0046296 q(180 ) = ( 1.0000000 0.6666667 0.6666667 ), wq = 0.0046296 q(181 ) = ( -0.8333333 0.8333333 0.8333333 ), wq = 0.0046296 q(182 ) = ( -0.6666667 1.0000000 0.6666667 ), wq = 0.0046296 q(183 ) = ( -0.5000000 1.1666667 0.5000000 ), wq = 0.0046296 q(184 ) = ( -0.3333333 1.3333333 0.3333333 ), wq = 0.0046296 q(185 ) = ( -0.1666667 1.5000000 0.1666667 ), wq = 0.0046296 q(186 ) = ( 0.0000000 1.6666667 0.0000000 ), wq = 0.0046296 q(187 ) = ( -0.6666667 0.6666667 1.0000000 ), wq = 0.0046296 q(188 ) = ( -0.5000000 0.8333333 0.8333333 ), wq = 0.0046296 q(189 ) = ( -0.3333333 1.0000000 0.6666667 ), wq = 0.0046296 q(190 ) = ( -0.1666667 1.1666667 0.5000000 ), wq = 0.0046296 q(191 ) = ( 0.0000000 1.3333333 0.3333333 ), wq = 0.0046296 q(192 ) = ( 0.1666667 1.5000000 0.1666667 ), wq = 0.0046296 q(193 ) = ( -0.5000000 0.5000000 1.1666667 ), wq = 0.0046296 q(194 ) = ( -0.3333333 0.6666667 1.0000000 ), wq = 0.0046296 q(195 ) = ( -0.1666667 0.8333333 0.8333333 ), wq = 0.0046296 q(196 ) = ( 0.0000000 1.0000000 0.6666667 ), wq = 0.0046296 q(197 ) = ( 0.1666667 1.1666667 0.5000000 ), wq = 0.0046296 q(198 ) = ( 0.3333333 1.3333333 0.3333333 ), wq = 0.0046296 q(199 ) = ( -0.3333333 0.3333333 1.3333333 ), wq = 0.0046296 q(200 ) = ( -0.1666667 0.5000000 1.1666667 ), wq = 0.0046296 q(201 ) = ( 0.0000000 0.6666667 1.0000000 ), wq = 0.0046296 q(202 ) = ( 0.1666667 0.8333333 0.8333333 ), wq = 0.0046296 q(203 ) = ( 0.3333333 1.0000000 0.6666667 ), wq = 0.0046296 q(204 ) = ( 0.5000000 1.1666667 0.5000000 ), wq = 0.0046296 q(205 ) = ( -0.1666667 0.1666667 1.5000000 ), wq = 0.0046296 q(206 ) = ( 0.0000000 0.3333333 1.3333333 ), wq = 0.0046296 q(207 ) = ( 0.1666667 0.5000000 1.1666667 ), wq = 0.0046296 q(208 ) = ( 0.3333333 0.6666667 1.0000000 ), wq = 0.0046296 q(209 ) = ( 0.5000000 0.8333333 0.8333333 ), wq = 0.0046296 q(210 ) = ( 0.6666667 1.0000000 0.6666667 ), wq = 0.0046296 q(211 ) = ( 0.0000000 0.0000000 1.6666667 ), wq = 0.0046296 q(212 ) = ( 0.1666667 0.1666667 1.5000000 ), wq = 0.0046296 q(213 ) = ( 0.3333333 0.3333333 1.3333333 ), wq = 0.0046296 q(214 ) = ( 0.5000000 0.5000000 1.1666667 ), wq = 0.0046296 q(215 ) = ( 0.6666667 0.6666667 1.0000000 ), wq = 0.0046296 q(216 ) = ( 0.8333333 0.8333333 0.8333333 ), wq = 0.0046296 ------------------------------------------------------------------- ------------------------------------------------------------------- Occupied eigenvalues (eV) ------------------------------------------------------------------- k( 1 ) -2.155 10.462 10.462 10.462 k( 2 ) -1.786 7.946 10.012 10.012 k( 3 ) -0.746 4.801 9.426 9.426 k( 4 ) 0.223 3.093 9.208 9.208 k( 5 ) -0.746 4.801 9.426 9.426 k( 6 ) -1.786 7.946 10.012 10.012 k( 7 ) -1.786 7.946 10.012 10.012 k( 8 ) -1.660 8.275 9.244 9.244 k( 9 ) -0.823 5.727 8.386 8.647 k( 10 ) 0.394 3.452 7.547 8.604 k( 11 ) 0.002 4.075 7.268 9.111 k( 12 ) -1.183 6.490 7.963 9.885 k( 13 ) -0.746 4.801 9.426 9.426 k( 14 ) -0.823 5.727 8.386 8.647 k( 15 ) -0.199 5.085 7.926 7.926 k( 16 ) 1.001 3.439 6.662 7.775 k( 17 ) 1.194 3.231 5.852 8.246 k( 18 ) 0.002 4.075 7.268 9.111 k( 19 ) 0.223 3.093 9.208 9.208 k( 20 ) 0.394 3.452 7.547 8.604 k( 21 ) 1.001 3.439 6.662 7.775 k( 22 ) 2.126 2.126 7.455 7.455 k( 23 ) 1.001 3.439 6.662 7.775 k( 24 ) 0.394 3.452 7.547 8.604 k( 25 ) -0.746 4.801 9.426 9.426 k( 26 ) 0.002 4.075 7.268 9.111 k( 27 ) 1.194 3.231 5.852 8.246 k( 28 ) 1.001 3.439 6.662 7.775 k( 29 ) -0.199 5.085 7.926 7.926 k( 30 ) -0.823 5.727 8.386 8.647 k( 31 ) -1.786 7.946 10.012 10.012 k( 32 ) -1.183 6.490 7.963 9.885 k( 33 ) 0.002 4.075 7.268 9.111 k( 34 ) 0.394 3.452 7.547 8.604 k( 35 ) -0.823 5.727 8.386 8.647 k( 36 ) -1.660 8.275 9.244 9.244 k( 37 ) -1.786 7.946 10.012 10.012 k( 38 ) -1.660 8.275 9.244 9.244 k( 39 ) -0.823 5.727 8.386 8.647 k( 40 ) 0.394 3.452 7.547 8.604 k( 41 ) 0.002 4.075 7.268 9.111 k( 42 ) -1.183 6.490 7.963 9.885 k( 43 ) -1.660 8.275 9.244 9.244 k( 44 ) -1.786 7.946 10.012 10.012 k( 45 ) -1.183 6.490 7.963 9.885 k( 46 ) 0.002 4.075 7.268 9.111 k( 47 ) 0.394 3.452 7.547 8.604 k( 48 ) -0.823 5.727 8.386 8.647 k( 49 ) -0.823 5.727 8.386 8.647 k( 50 ) -1.183 6.490 7.963 9.885 k( 51 ) -0.823 5.727 8.386 8.647 k( 52 ) 0.195 4.418 6.731 8.069 k( 53 ) 1.203 3.164 6.263 7.578 k( 54 ) 0.195 4.418 6.731 8.069 k( 55 ) 0.394 3.452 7.547 8.604 k( 56 ) 0.002 4.075 7.268 9.111 k( 57 ) 0.195 4.418 6.731 8.069 k( 58 ) 1.001 3.439 6.662 7.775 k( 59 ) 2.243 2.243 6.650 6.650 k( 60 ) 1.204 3.164 6.263 7.578 k( 61 ) 0.002 4.075 7.268 9.111 k( 62 ) 0.394 3.452 7.547 8.604 k( 63 ) 1.203 3.164 6.263 7.578 k( 64 ) 2.243 2.243 6.650 6.650 k( 65 ) 1.001 3.439 6.662 7.775 k( 66 ) 0.195 4.418 6.731 8.069 k( 67 ) -1.183 6.490 7.963 9.885 k( 68 ) -0.823 5.727 8.386 8.647 k( 69 ) 0.195 4.418 6.731 8.069 k( 70 ) 1.204 3.164 6.263 7.578 k( 71 ) 0.195 4.418 6.731 8.069 k( 72 ) -0.823 5.727 8.386 8.647 k( 73 ) -0.746 4.801 9.426 9.426 k( 74 ) -0.823 5.727 8.386 8.647 k( 75 ) -0.199 5.085 7.926 7.926 k( 76 ) 1.001 3.439 6.662 7.775 k( 77 ) 1.194 3.231 5.852 8.246 k( 78 ) 0.002 4.075 7.268 9.111 k( 79 ) -0.823 5.727 8.386 8.647 k( 80 ) -1.183 6.490 7.963 9.885 k( 81 ) -0.823 5.727 8.386 8.647 k( 82 ) 0.195 4.418 6.731 8.069 k( 83 ) 1.203 3.164 6.263 7.578 k( 84 ) 0.195 4.418 6.731 8.069 k( 85 ) -0.199 5.085 7.926 7.926 k( 86 ) -0.823 5.727 8.386 8.647 k( 87 ) -0.746 4.801 9.426 9.426 k( 88 ) 0.002 4.075 7.268 9.111 k( 89 ) 1.194 3.232 5.852 8.246 k( 90 ) 1.001 3.439 6.662 7.775 k( 91 ) 1.001 3.439 6.662 7.775 k( 92 ) 0.195 4.418 6.731 8.069 k( 93 ) 0.002 4.075 7.268 9.111 k( 94 ) 0.394 3.452 7.547 8.604 k( 95 ) 1.203 3.164 6.263 7.578 k( 96 ) 2.243 2.243 6.650 6.650 k( 97 ) 1.194 3.231 5.852 8.246 k( 98 ) 1.203 3.164 6.263 7.578 k( 99 ) 1.194 3.232 5.852 8.246 k(100 ) 1.203 3.164 6.263 7.578 k(101 ) 1.194 3.231 5.852 8.246 k(102 ) 1.204 3.164 6.263 7.578 k(103 ) 0.002 4.075 7.268 9.111 k(104 ) 0.195 4.418 6.731 8.069 k(105 ) 1.001 3.439 6.662 7.775 k(106 ) 2.243 2.243 6.650 6.650 k(107 ) 1.204 3.164 6.263 7.578 k(108 ) 0.394 3.452 7.547 8.604 k(109 ) 0.223 3.093 9.208 9.208 k(110 ) 0.394 3.452 7.547 8.604 k(111 ) 1.001 3.439 6.662 7.775 k(112 ) 2.126 2.126 7.455 7.455 k(113 ) 1.001 3.439 6.662 7.775 k(114 ) 0.394 3.452 7.547 8.604 k(115 ) 0.394 3.452 7.547 8.604 k(116 ) 0.002 4.075 7.268 9.111 k(117 ) 0.195 4.418 6.731 8.069 k(118 ) 1.001 3.439 6.662 7.775 k(119 ) 2.243 2.243 6.650 6.650 k(120 ) 1.204 3.164 6.263 7.578 k(121 ) 1.001 3.439 6.662 7.775 k(122 ) 0.195 4.418 6.731 8.069 k(123 ) 0.002 4.075 7.268 9.111 k(124 ) 0.394 3.452 7.547 8.604 k(125 ) 1.203 3.164 6.263 7.578 k(126 ) 2.243 2.243 6.650 6.650 k(127 ) 2.126 2.126 7.455 7.455 k(128 ) 1.001 3.439 6.662 7.775 k(129 ) 0.394 3.452 7.547 8.604 k(130 ) 0.223 3.093 9.208 9.208 k(131 ) 0.394 3.452 7.547 8.604 k(132 ) 1.001 3.439 6.662 7.775 k(133 ) 1.001 3.439 6.662 7.775 k(134 ) 2.243 2.243 6.650 6.650 k(135 ) 1.203 3.164 6.263 7.578 k(136 ) 0.394 3.452 7.547 8.604 k(137 ) 0.002 4.075 7.268 9.111 k(138 ) 0.195 4.418 6.731 8.069 k(139 ) 0.394 3.452 7.547 8.604 k(140 ) 1.204 3.164 6.263 7.578 k(141 ) 2.243 2.243 6.650 6.650 k(142 ) 1.001 3.439 6.662 7.775 k(143 ) 0.195 4.418 6.731 8.069 k(144 ) 0.002 4.075 7.268 9.111 k(145 ) -0.746 4.801 9.426 9.426 k(146 ) 0.002 4.075 7.268 9.111 k(147 ) 1.194 3.231 5.852 8.246 k(148 ) 1.001 3.439 6.662 7.775 k(149 ) -0.199 5.085 7.926 7.926 k(150 ) -0.823 5.727 8.386 8.647 k(151 ) 0.002 4.075 7.268 9.111 k(152 ) 0.394 3.452 7.547 8.604 k(153 ) 1.203 3.164 6.263 7.578 k(154 ) 2.243 2.243 6.650 6.650 k(155 ) 1.001 3.439 6.662 7.775 k(156 ) 0.195 4.418 6.731 8.069 k(157 ) 1.194 3.231 5.852 8.246 k(158 ) 1.203 3.164 6.263 7.578 k(159 ) 1.194 3.232 5.852 8.246 k(160 ) 1.203 3.164 6.263 7.578 k(161 ) 1.194 3.231 5.852 8.246 k(162 ) 1.204 3.164 6.263 7.578 k(163 ) 1.001 3.439 6.662 7.775 k(164 ) 2.243 2.243 6.650 6.650 k(165 ) 1.203 3.164 6.263 7.578 k(166 ) 0.394 3.452 7.547 8.604 k(167 ) 0.002 4.075 7.268 9.111 k(168 ) 0.195 4.418 6.731 8.069 k(169 ) -0.199 5.085 7.926 7.926 k(170 ) 1.001 3.439 6.662 7.775 k(171 ) 1.194 3.231 5.852 8.246 k(172 ) 0.002 4.075 7.268 9.111 k(173 ) -0.746 4.801 9.426 9.426 k(174 ) -0.823 5.727 8.386 8.647 k(175 ) -0.823 5.727 8.386 8.647 k(176 ) 0.195 4.418 6.731 8.069 k(177 ) 1.204 3.164 6.263 7.578 k(178 ) 0.195 4.418 6.731 8.069 k(179 ) -0.823 5.727 8.386 8.647 k(180 ) -1.183 6.490 7.963 9.885 k(181 ) -1.786 7.946 10.012 10.012 k(182 ) -1.183 6.490 7.963 9.885 k(183 ) 0.002 4.075 7.268 9.111 k(184 ) 0.394 3.452 7.547 8.604 k(185 ) -0.823 5.727 8.386 8.647 k(186 ) -1.660 8.275 9.244 9.244 k(187 ) -1.183 6.490 7.963 9.885 k(188 ) -0.823 5.727 8.386 8.647 k(189 ) 0.195 4.418 6.731 8.069 k(190 ) 1.204 3.164 6.263 7.578 k(191 ) 0.195 4.418 6.731 8.069 k(192 ) -0.823 5.727 8.386 8.647 k(193 ) 0.002 4.075 7.268 9.111 k(194 ) 0.195 4.418 6.731 8.069 k(195 ) 1.001 3.439 6.662 7.775 k(196 ) 2.243 2.243 6.650 6.650 k(197 ) 1.204 3.164 6.263 7.578 k(198 ) 0.394 3.452 7.547 8.604 k(199 ) 0.394 3.452 7.547 8.604 k(200 ) 1.204 3.164 6.263 7.578 k(201 ) 2.243 2.243 6.650 6.650 k(202 ) 1.001 3.439 6.662 7.775 k(203 ) 0.195 4.418 6.731 8.069 k(204 ) 0.002 4.075 7.268 9.111 k(205 ) -0.823 5.727 8.386 8.647 k(206 ) 0.195 4.418 6.731 8.069 k(207 ) 1.204 3.164 6.263 7.578 k(208 ) 0.195 4.418 6.731 8.069 k(209 ) -0.823 5.727 8.386 8.647 k(210 ) -1.183 6.490 7.963 9.885 k(211 ) -1.660 8.275 9.244 9.244 k(212 ) -0.823 5.727 8.386 8.647 k(213 ) 0.394 3.452 7.547 8.604 k(214 ) 0.002 4.075 7.268 9.111 k(215 ) -1.183 6.490 7.963 9.885 k(216 ) -1.786 7.946 10.012 10.012 ------------------------------------------------------------------- refold: notfound = 2642 out of 11097 Screened Coulomb interaction: iq = 76 Screened Coulomb: q = 0.167 0.833 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.23E-11 0.30127 0.00345 Screened Coulomb: q = 0.167 0.833 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.10E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.52E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.73E-07 scf iteration 4: dr2 = 0.34E-08 scf iteration 5: dr2 = 0.25E-09 scf iteration 6: dr2 = 0.15E-10 0.00000 0.00000 Written scrcoul for iq = 76 iq = 77 Screened Coulomb: q = 0.333 1.000 -0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.34E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.52E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.23E-11 0.38936 0.00344 Screened Coulomb: q = 0.333 1.000 -0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 -0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.58E-09 scf iteration 6: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 -0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.65E-09 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 -0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 -0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 -0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.43E-06 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.60E-09 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Written scrcoul for iq = 77 iq = 78 Screened Coulomb: q = 0.500 1.167 -0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.77E-11 0.48158 0.00319 Screened Coulomb: q = 0.500 1.167 -0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.78E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.65E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.81E-10 0.00000 0.00000 Written scrcoul for iq = 78 iq = 79 Screened Coulomb: q = -0.167 0.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.35E-01 scf iteration 3: dr2 = 0.66E-06 scf iteration 4: dr2 = 0.44E-08 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.35E-11 0.20187 0.00316 Screened Coulomb: q = -0.167 0.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.21E-06 scf iteration 4: dr2 = 0.95E-08 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.51E-05 scf iteration 3: dr2 = 0.72E-07 scf iteration 4: dr2 = 0.16E-08 scf iteration 5: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.36E-06 scf iteration 4: dr2 = 0.80E-08 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.71E-11 0.00000 0.00000 Written scrcoul for iq = 79 iq = 80 Screened Coulomb: q = 0.000 0.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-01 scf iteration 2: dr2 = 0.70E-01 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.71E-08 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.20E-11 0.18003 0.00308 Screened Coulomb: q = 0.000 0.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.90E-07 scf iteration 4: dr2 = 0.57E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.39E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.21E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.39E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.21E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.77E-05 scf iteration 3: dr2 = 0.20E-06 scf iteration 4: dr2 = 0.67E-08 scf iteration 5: dr2 = 0.33E-09 scf iteration 6: dr2 = 0.14E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.39E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.21E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.77E-05 scf iteration 3: dr2 = 0.20E-06 scf iteration 4: dr2 = 0.67E-08 scf iteration 5: dr2 = 0.33E-09 scf iteration 6: dr2 = 0.14E-10 0.00000 0.00000 Written scrcoul for iq = 80 iq = 81 Screened Coulomb: q = 0.167 0.500 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.35E-01 scf iteration 3: dr2 = 0.66E-06 scf iteration 4: dr2 = 0.44E-08 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.34E-11 0.20187 0.00316 Screened Coulomb: q = 0.167 0.500 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-03 scf iteration 2: dr2 = 0.39E-04 scf iteration 3: dr2 = 0.77E-07 scf iteration 4: dr2 = 0.32E-08 scf iteration 5: dr2 = 0.91E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.51E-05 scf iteration 3: dr2 = 0.72E-07 scf iteration 4: dr2 = 0.16E-08 scf iteration 5: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.36E-06 scf iteration 4: dr2 = 0.80E-08 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.21E-06 scf iteration 4: dr2 = 0.95E-08 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Written scrcoul for iq = 81 iq = 82 Screened Coulomb: q = 0.333 0.667 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.91E-08 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.30E-11 0.25742 0.00342 Screened Coulomb: q = 0.333 0.667 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.88E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.95E-08 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.38E-03 scf iteration 2: dr2 = 0.83E-05 scf iteration 3: dr2 = 0.28E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.94E-08 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Written scrcoul for iq = 82 iq = 83 Screened Coulomb: q = 0.500 0.833 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34513 0.00352 Screened Coulomb: q = 0.500 0.833 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.49E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.74E-05 scf iteration 3: dr2 = 0.84E-06 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.80E-09 scf iteration 6: dr2 = 0.69E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.88E-08 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.46E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Written scrcoul for iq = 83 iq = 84 Screened Coulomb: q = 0.667 1.000 -0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44290 0.00333 Screened Coulomb: q = 0.667 1.000 -0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.61E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.98E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.61E-05 scf iteration 3: dr2 = 0.81E-06 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.64E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.93E-05 scf iteration 3: dr2 = 0.72E-06 scf iteration 4: dr2 = 0.31E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 -0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.10E-07 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.99E-11 0.00000 0.00000 Written scrcoul for iq = 84 iq = 85 Screened Coulomb: q = 0.000 0.000 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-02 scf iteration 2: dr2 = 0.13E-01 scf iteration 3: dr2 = 0.94E-07 scf iteration 4: dr2 = 0.77E-08 scf iteration 5: dr2 = 0.80E-11 0.23431 0.00320 Screened Coulomb: q = 0.000 0.000 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.66E-03 scf iteration 2: dr2 = 0.11E-04 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.56E-08 scf iteration 5: dr2 = 0.77E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.66E-08 scf iteration 5: dr2 = 0.23E-09 scf iteration 6: dr2 = 0.11E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.66E-03 scf iteration 2: dr2 = 0.11E-04 scf iteration 3: dr2 = 0.93E-07 scf iteration 4: dr2 = 0.56E-08 scf iteration 5: dr2 = 0.77E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.66E-08 scf iteration 5: dr2 = 0.23E-09 scf iteration 6: dr2 = 0.11E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.65E-08 scf iteration 5: dr2 = 0.23E-09 scf iteration 6: dr2 = 0.11E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.66E-08 scf iteration 5: dr2 = 0.23E-09 scf iteration 6: dr2 = 0.11E-10 0.00000 0.00000 Written scrcoul for iq = 85 iq = 86 Screened Coulomb: q = 0.167 0.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.35E-01 scf iteration 3: dr2 = 0.66E-06 scf iteration 4: dr2 = 0.44E-08 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.34E-11 0.20187 0.00316 Screened Coulomb: q = 0.167 0.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-03 scf iteration 2: dr2 = 0.39E-04 scf iteration 3: dr2 = 0.77E-07 scf iteration 4: dr2 = 0.32E-08 scf iteration 5: dr2 = 0.91E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.51E-05 scf iteration 3: dr2 = 0.72E-07 scf iteration 4: dr2 = 0.16E-08 scf iteration 5: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.87E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.36E-06 scf iteration 4: dr2 = 0.80E-08 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.88E-07 scf iteration 4: dr2 = 0.45E-08 scf iteration 5: dr2 = 0.13E-09 scf iteration 6: dr2 = 0.53E-11 0.00000 0.00000 Written scrcoul for iq = 86 iq = 87 Screened Coulomb: q = 0.333 0.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-02 scf iteration 2: dr2 = 0.19E-01 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.63E-08 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.36E-11 0.23763 0.00306 Screened Coulomb: q = 0.333 0.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-02 scf iteration 2: dr2 = 0.88E-04 scf iteration 3: dr2 = 0.72E-07 scf iteration 4: dr2 = 0.25E-08 scf iteration 5: dr2 = 0.45E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.19E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.92E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.64E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.19E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.92E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.64E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.75E-06 scf iteration 4: dr2 = 0.96E-08 scf iteration 5: dr2 = 0.48E-09 scf iteration 6: dr2 = 0.97E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.19E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.98E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.19E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.98E-11 0.00000 0.00000 Written scrcoul for iq = 87 iq = 88 Screened Coulomb: q = 0.500 0.500 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.28E-10 0.26567 0.00336 Screened Coulomb: q = 0.500 0.500 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-02 scf iteration 2: dr2 = 0.25E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.79E-08 scf iteration 5: dr2 = 0.14E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.87E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.46E-08 scf iteration 5: dr2 = 0.37E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.41E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.22E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.74E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.22E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.73E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.23E-10 0.00000 0.00000 Written scrcoul for iq = 88 iq = 89 Screened Coulomb: q = 0.667 0.667 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.65E-11 0.33243 0.00340 Screened Coulomb: q = 0.667 0.667 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.33E-03 scf iteration 3: dr2 = 0.82E-06 scf iteration 4: dr2 = 0.15E-07 scf iteration 5: dr2 = 0.60E-09 scf iteration 6: dr2 = 0.62E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.33E-03 scf iteration 3: dr2 = 0.82E-06 scf iteration 4: dr2 = 0.15E-07 scf iteration 5: dr2 = 0.59E-09 scf iteration 6: dr2 = 0.62E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.89E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.89E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.89E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Written scrcoul for iq = 89 iq = 90 Screened Coulomb: q = 0.833 0.833 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.32E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.79E-10 0.42518 0.00323 Screened Coulomb: q = 0.833 0.833 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.10E-06 scf iteration 4: dr2 = 0.94E-08 scf iteration 5: dr2 = 0.73E-09 scf iteration 6: dr2 = 0.20E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.56E-05 scf iteration 4: dr2 = 0.10E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.57E-05 scf iteration 3: dr2 = 0.56E-06 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.65E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.56E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.20E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.62E-06 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.20E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.62E-06 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Written scrcoul for iq = 90 iq = 91 Screened Coulomb: q = 0.167 -0.167 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.23E-11 0.30127 0.00345 Screened Coulomb: q = 0.167 -0.167 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.10E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.52E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.88E-04 scf iteration 2: dr2 = 0.84E-05 scf iteration 3: dr2 = 0.70E-06 scf iteration 4: dr2 = 0.13E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.73E-07 scf iteration 4: dr2 = 0.34E-08 scf iteration 5: dr2 = 0.25E-09 scf iteration 6: dr2 = 0.15E-10 0.00000 0.00000 Written scrcoul for iq = 91 iq = 92 Screened Coulomb: q = 0.333 0.000 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.91E-08 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.30E-11 0.25742 0.00342 Screened Coulomb: q = 0.333 0.000 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.95E-08 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.88E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.94E-08 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Written scrcoul for iq = 92 iq = 93 Screened Coulomb: q = 0.500 0.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.28E-10 0.26567 0.00336 Screened Coulomb: q = 0.500 0.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-02 scf iteration 2: dr2 = 0.25E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.79E-08 scf iteration 5: dr2 = 0.14E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.46E-08 scf iteration 5: dr2 = 0.38E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.87E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.40E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.19E-06 scf iteration 4: dr2 = 0.82E-08 scf iteration 5: dr2 = 0.88E-09 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.22E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.74E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.23E-10 0.00000 0.00000 Written scrcoul for iq = 93 iq = 94 Screened Coulomb: q = 0.667 0.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-02 scf iteration 2: dr2 = 0.35E-02 scf iteration 3: dr2 = 0.45E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.23E-10 0.29915 0.00342 Screened Coulomb: q = 0.667 0.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.57E-03 scf iteration 3: dr2 = 0.98E-07 scf iteration 4: dr2 = 0.48E-08 scf iteration 5: dr2 = 0.98E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.77E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.14E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.29E-04 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.38E-10 0.00000 0.00000 Written scrcoul for iq = 94 iq = 95 Screened Coulomb: q = 0.833 0.500 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34513 0.00352 Screened Coulomb: q = 0.833 0.500 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.48E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.89E-08 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.46E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.74E-05 scf iteration 3: dr2 = 0.83E-06 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.80E-09 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.36E-04 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Written scrcoul for iq = 95 iq = 96 Screened Coulomb: q = 1.000 0.667 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.54E-06 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.56E-11 0.42164 0.00340 Screened Coulomb: q = 1.000 0.667 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.75E-07 scf iteration 4: dr2 = 0.85E-08 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.75E-07 scf iteration 4: dr2 = 0.84E-08 scf iteration 5: dr2 = 0.44E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.15E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.55E-09 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.56E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.96E-09 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.15E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Written scrcoul for iq = 96 iq = 97 Screened Coulomb: q = 0.333 -0.333 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.34E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.52E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.23E-11 0.38936 0.00344 Screened Coulomb: q = 0.333 -0.333 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.65E-09 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-04 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.85E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.42E-06 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.59E-09 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Written scrcoul for iq = 97 iq = 98 Screened Coulomb: q = 0.500 -0.167 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34513 0.00352 Screened Coulomb: q = 0.500 -0.167 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.74E-05 scf iteration 3: dr2 = 0.84E-06 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.80E-09 scf iteration 6: dr2 = 0.69E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.49E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Written scrcoul for iq = 98 iq = 99 Screened Coulomb: q = 0.667 0.000 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.65E-11 0.33243 0.00340 Screened Coulomb: q = 0.667 0.000 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.33E-03 scf iteration 3: dr2 = 0.82E-06 scf iteration 4: dr2 = 0.15E-07 scf iteration 5: dr2 = 0.60E-09 scf iteration 6: dr2 = 0.62E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.89E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.33E-03 scf iteration 3: dr2 = 0.82E-06 scf iteration 4: dr2 = 0.15E-07 scf iteration 5: dr2 = 0.60E-09 scf iteration 6: dr2 = 0.62E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.89E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Written scrcoul for iq = 99 iq = 100 Screened Coulomb: q = 0.833 0.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34513 0.00352 Screened Coulomb: q = 0.833 0.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.49E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.88E-08 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.46E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.36E-04 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Written scrcoul for iq = 100 iq = 101 Screened Coulomb: q = 1.000 0.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.34E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.52E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.23E-11 0.38937 0.00344 Screened Coulomb: q = 1.000 0.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.58E-09 scf iteration 6: dr2 = 0.71E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.40E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-04 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.85E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.61E-09 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.35E-05 scf iteration 4: dr2 = 0.68E-07 scf iteration 5: dr2 = 0.47E-08 scf iteration 6: dr2 = 0.31E-10 0.00000 0.00000 Written scrcoul for iq = 101 iq = 102 Screened Coulomb: q = 1.167 0.500 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44841 0.00336 Screened Coulomb: q = 1.167 0.500 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-03 scf iteration 2: dr2 = 0.43E-04 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.87E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.66E-09 scf iteration 7: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.52E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.38E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.43E-09 scf iteration 6: dr2 = 0.27E-10 0.00000 0.00000 Written scrcoul for iq = 102 iq = 103 Screened Coulomb: q = 0.500 -0.500 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.77E-11 0.48158 0.00319 Screened Coulomb: q = 0.500 -0.500 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.65E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.74E-04 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.500 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.81E-10 0.00000 0.00000 Written scrcoul for iq = 103 iq = 104 Screened Coulomb: q = 0.667 -0.333 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44290 0.00333 Screened Coulomb: q = 0.667 -0.333 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.61E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.61E-05 scf iteration 3: dr2 = 0.81E-06 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.64E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.98E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.98E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 -0.333 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.10E-07 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.99E-11 0.00000 0.00000 Written scrcoul for iq = 104 iq = 105 Screened Coulomb: q = 0.833 -0.167 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.32E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.79E-10 0.42518 0.00323 Screened Coulomb: q = 0.833 -0.167 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.56E-05 scf iteration 4: dr2 = 0.10E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.10E-06 scf iteration 4: dr2 = 0.94E-08 scf iteration 5: dr2 = 0.73E-09 scf iteration 6: dr2 = 0.20E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.57E-05 scf iteration 3: dr2 = 0.55E-06 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.66E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.56E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.31E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.36E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 -0.167 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.20E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.62E-06 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Written scrcoul for iq = 105 iq = 106 Screened Coulomb: q = 1.000 0.000 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.54E-06 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.56E-11 0.42163 0.00340 Screened Coulomb: q = 1.000 0.000 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.75E-07 scf iteration 4: dr2 = 0.85E-08 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.15E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.75E-07 scf iteration 4: dr2 = 0.85E-08 scf iteration 5: dr2 = 0.44E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.54E-09 scf iteration 6: dr2 = 0.38E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.53E-09 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.000 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.15E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Written scrcoul for iq = 106 iq = 107 Screened Coulomb: q = 1.167 0.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44841 0.00336 Screened Coulomb: q = 1.167 0.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-03 scf iteration 2: dr2 = 0.43E-04 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.87E-07 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.66E-09 scf iteration 7: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.38E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.43E-09 scf iteration 6: dr2 = 0.27E-10 0.00000 0.00000 Written scrcoul for iq = 107 iq = 108 Screened Coulomb: q = 1.333 0.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.93E-11 0.49763 0.00316 Screened Coulomb: q = 1.333 0.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.39E-04 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.77E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-04 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.12E-07 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.76E-11 0.00000 0.00000 Screened Coulomb: q = 1.333 0.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.33E-03 scf iteration 2: dr2 = 0.16E-03 scf iteration 3: dr2 = 0.79E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.78E-08 scf iteration 6: dr2 = 0.66E-10 0.00000 0.00000 Written scrcoul for iq = 108 iq = 109 Screened Coulomb: q = -0.500 0.500 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.13E-04 scf iteration 4: dr2 = 0.26E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.14E-10 0.35191 0.00301 Screened Coulomb: q = -0.500 0.500 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.26E-07 scf iteration 5: dr2 = 0.59E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.86E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.86E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.26E-07 scf iteration 5: dr2 = 0.59E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.59E-04 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.49E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Written scrcoul for iq = 109 iq = 110 Screened Coulomb: q = -0.333 0.667 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-02 scf iteration 2: dr2 = 0.35E-02 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.23E-10 0.29914 0.00342 Screened Coulomb: q = -0.333 0.667 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.29E-04 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.38E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.14E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.77E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Written scrcoul for iq = 110 iq = 111 Screened Coulomb: q = -0.167 0.833 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.23E-11 0.30127 0.00345 Screened Coulomb: q = -0.167 0.833 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.71E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.17E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.88E-04 scf iteration 2: dr2 = 0.84E-05 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.13E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Written scrcoul for iq = 111 iq = 112 Screened Coulomb: q = 0.000 1.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.64E-03 scf iteration 3: dr2 = 0.37E-07 scf iteration 4: dr2 = 0.33E-08 scf iteration 5: dr2 = 0.58E-11 0.35475 0.00348 Screened Coulomb: q = 0.000 1.000 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-04 scf iteration 2: dr2 = 0.82E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.29E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-04 scf iteration 2: dr2 = 0.82E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.29E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-04 scf iteration 2: dr2 = 0.82E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.29E-10 0.00000 0.00000 Written scrcoul for iq = 112 iq = 113 Screened Coulomb: q = 0.167 1.167 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.94E-10 0.42124 0.00341 Screened Coulomb: q = 0.167 1.167 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.90E-09 scf iteration 6: dr2 = 0.10E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.62E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.62E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.78E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.52E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Written scrcoul for iq = 113 iq = 114 Screened Coulomb: q = 0.333 1.333 -0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.93E-11 0.49763 0.00316 Screened Coulomb: q = 0.333 1.333 -0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 -0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.38E-04 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.77E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 -0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.44E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.75E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 -0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.77E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 -0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 -0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.68E-05 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.65E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.60E-11 0.00000 0.00000 Written scrcoul for iq = 114 iq = 115 Screened Coulomb: q = -0.333 0.333 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-02 scf iteration 2: dr2 = 0.35E-02 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.23E-10 0.29914 0.00342 Screened Coulomb: q = -0.333 0.333 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.14E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.29E-04 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.38E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.14E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.53E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.18E-07 scf iteration 5: dr2 = 0.42E-09 scf iteration 6: dr2 = 0.42E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.77E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Written scrcoul for iq = 115 iq = 116 Screened Coulomb: q = -0.167 0.500 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.28E-10 0.26567 0.00336 Screened Coulomb: q = -0.167 0.500 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.87E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.22E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.74E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.22E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.74E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.19E-06 scf iteration 4: dr2 = 0.82E-08 scf iteration 5: dr2 = 0.88E-09 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.46E-08 scf iteration 5: dr2 = 0.38E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.40E-10 0.00000 0.00000 Written scrcoul for iq = 116 iq = 117 Screened Coulomb: q = 0.000 0.667 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.91E-08 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.30E-11 0.25742 0.00342 Screened Coulomb: q = 0.000 0.667 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.89E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.38E-03 scf iteration 2: dr2 = 0.83E-05 scf iteration 3: dr2 = 0.28E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.94E-08 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.38E-03 scf iteration 2: dr2 = 0.83E-05 scf iteration 3: dr2 = 0.28E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Written scrcoul for iq = 117 iq = 118 Screened Coulomb: q = 0.167 0.833 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.84E-09 scf iteration 6: dr2 = 0.23E-11 0.30126 0.00345 Screened Coulomb: q = 0.167 0.833 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.10E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.52E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.73E-07 scf iteration 4: dr2 = 0.34E-08 scf iteration 5: dr2 = 0.25E-09 scf iteration 6: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.88E-04 scf iteration 2: dr2 = 0.84E-05 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.13E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.71E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.17E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Written scrcoul for iq = 118 iq = 119 Screened Coulomb: q = 0.333 1.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.53E-03 scf iteration 3: dr2 = 0.90E-07 scf iteration 4: dr2 = 0.99E-08 scf iteration 5: dr2 = 0.36E-09 scf iteration 6: dr2 = 0.30E-11 0.36617 0.00353 Screened Coulomb: q = 0.333 1.000 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.41E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.47E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.13E-07 scf iteration 5: dr2 = 0.31E-09 scf iteration 6: dr2 = 0.44E-10 0.00000 0.00000 Written scrcoul for iq = 119 iq = 120 Screened Coulomb: q = 0.500 1.167 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44841 0.00336 Screened Coulomb: q = 0.500 1.167 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.52E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-03 scf iteration 2: dr2 = 0.43E-04 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.66E-09 scf iteration 7: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.92E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Written scrcoul for iq = 120 iq = 121 Screened Coulomb: q = -0.167 0.167 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.23E-11 0.30127 0.00345 Screened Coulomb: q = -0.167 0.167 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.71E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.17E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.73E-07 scf iteration 4: dr2 = 0.33E-08 scf iteration 5: dr2 = 0.25E-09 scf iteration 6: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.88E-04 scf iteration 2: dr2 = 0.84E-05 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.13E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Written scrcoul for iq = 121 iq = 122 Screened Coulomb: q = 0.000 0.333 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.91E-08 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.30E-11 0.25742 0.00342 Screened Coulomb: q = 0.000 0.333 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.88E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.94E-08 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.38E-03 scf iteration 2: dr2 = 0.83E-05 scf iteration 3: dr2 = 0.28E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.95E-08 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.46E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Written scrcoul for iq = 122 iq = 123 Screened Coulomb: q = 0.167 0.500 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.28E-10 0.26567 0.00336 Screened Coulomb: q = 0.167 0.500 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-02 scf iteration 2: dr2 = 0.25E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.79E-08 scf iteration 5: dr2 = 0.14E-09 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.46E-08 scf iteration 5: dr2 = 0.38E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-03 scf iteration 2: dr2 = 0.40E-05 scf iteration 3: dr2 = 0.82E-07 scf iteration 4: dr2 = 0.46E-08 scf iteration 5: dr2 = 0.38E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.41E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.22E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.74E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.70E-09 scf iteration 6: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.19E-06 scf iteration 4: dr2 = 0.81E-08 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Written scrcoul for iq = 123 iq = 124 Screened Coulomb: q = 0.333 0.667 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-02 scf iteration 2: dr2 = 0.35E-02 scf iteration 3: dr2 = 0.45E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.23E-10 0.29915 0.00342 Screened Coulomb: q = 0.333 0.667 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.57E-03 scf iteration 3: dr2 = 0.98E-07 scf iteration 4: dr2 = 0.48E-08 scf iteration 5: dr2 = 0.98E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.53E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.18E-07 scf iteration 5: dr2 = 0.42E-09 scf iteration 6: dr2 = 0.42E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.77E-09 scf iteration 6: dr2 = 0.31E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.29E-04 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.38E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Written scrcoul for iq = 124 iq = 125 Screened Coulomb: q = 0.500 0.833 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34513 0.00352 Screened Coulomb: q = 0.500 0.833 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.48E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.36E-04 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.74E-05 scf iteration 3: dr2 = 0.84E-06 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.79E-09 scf iteration 6: dr2 = 0.67E-10 0.00000 0.00000 Written scrcoul for iq = 125 iq = 126 Screened Coulomb: q = 0.667 1.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.55E-06 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.56E-11 0.42163 0.00340 Screened Coulomb: q = 0.667 1.000 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.75E-07 scf iteration 4: dr2 = 0.85E-08 scf iteration 5: dr2 = 0.44E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.75E-07 scf iteration 4: dr2 = 0.85E-08 scf iteration 5: dr2 = 0.44E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.57E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.96E-09 scf iteration 6: dr2 = 0.86E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.55E-09 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.15E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.57E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.95E-09 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Written scrcoul for iq = 126 iq = 127 Screened Coulomb: q = 0.000 0.000 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.64E-03 scf iteration 3: dr2 = 0.37E-07 scf iteration 4: dr2 = 0.33E-08 scf iteration 5: dr2 = 0.55E-11 0.35475 0.00348 Screened Coulomb: q = 0.000 0.000 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-04 scf iteration 2: dr2 = 0.82E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.29E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-04 scf iteration 2: dr2 = 0.82E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.29E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-04 scf iteration 2: dr2 = 0.82E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.29E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-04 scf iteration 2: dr2 = 0.82E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.29E-10 0.00000 0.00000 Written scrcoul for iq = 127 iq = 128 Screened Coulomb: q = 0.167 0.167 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.22E-11 0.30126 0.00345 Screened Coulomb: q = 0.167 0.167 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.10E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.52E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-03 scf iteration 2: dr2 = 0.65E-05 scf iteration 3: dr2 = 0.73E-07 scf iteration 4: dr2 = 0.34E-08 scf iteration 5: dr2 = 0.25E-09 scf iteration 6: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.24E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.88E-04 scf iteration 2: dr2 = 0.84E-05 scf iteration 3: dr2 = 0.69E-06 scf iteration 4: dr2 = 0.13E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Written scrcoul for iq = 128 iq = 129 Screened Coulomb: q = 0.333 0.333 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-02 scf iteration 2: dr2 = 0.35E-02 scf iteration 3: dr2 = 0.45E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.23E-10 0.29915 0.00342 Screened Coulomb: q = 0.333 0.333 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.57E-03 scf iteration 3: dr2 = 0.98E-07 scf iteration 4: dr2 = 0.48E-08 scf iteration 5: dr2 = 0.98E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.53E-05 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.18E-07 scf iteration 5: dr2 = 0.42E-09 scf iteration 6: dr2 = 0.42E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.61E-06 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.36E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.77E-09 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.94E-09 scf iteration 6: dr2 = 0.35E-10 0.00000 0.00000 Written scrcoul for iq = 129 iq = 130 Screened Coulomb: q = 0.500 0.500 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.31E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.13E-04 scf iteration 4: dr2 = 0.26E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.14E-10 0.35190 0.00301 Screened Coulomb: q = 0.500 0.500 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-02 scf iteration 2: dr2 = 0.12E-02 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.48E-08 scf iteration 5: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.26E-07 scf iteration 5: dr2 = 0.59E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.41E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.26E-07 scf iteration 5: dr2 = 0.59E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.59E-04 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.50E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.87E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Written scrcoul for iq = 130 iq = 131 Screened Coulomb: q = 0.667 0.667 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.12E-02 scf iteration 3: dr2 = 0.39E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.84E-09 scf iteration 6: dr2 = 0.21E-10 0.37115 0.00335 Screened Coulomb: q = 0.667 0.667 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-02 scf iteration 2: dr2 = 0.31E-02 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.78E-08 scf iteration 5: dr2 = 0.26E-09 scf iteration 6: dr2 = 0.23E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-03 scf iteration 2: dr2 = 0.57E-04 scf iteration 3: dr2 = 0.16E-04 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.46E-07 scf iteration 5: dr2 = 0.21E-08 scf iteration 6: dr2 = 0.67E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.80E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.62E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.84E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Written scrcoul for iq = 131 iq = 132 Screened Coulomb: q = 0.833 0.833 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.32E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.79E-10 0.42518 0.00323 Screened Coulomb: q = 0.833 0.833 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.95E-08 scf iteration 5: dr2 = 0.74E-09 scf iteration 6: dr2 = 0.20E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.20E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.62E-06 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.31E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.36E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.56E-05 scf iteration 4: dr2 = 0.10E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.56E-05 scf iteration 4: dr2 = 0.10E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Written scrcoul for iq = 132 iq = 133 Screened Coulomb: q = 0.167 -0.167 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.94E-10 0.42124 0.00341 Screened Coulomb: q = 0.167 -0.167 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.62E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.90E-09 scf iteration 6: dr2 = 0.10E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.49E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.78E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.52E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Written scrcoul for iq = 133 iq = 134 Screened Coulomb: q = 0.333 0.000 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.53E-03 scf iteration 3: dr2 = 0.90E-07 scf iteration 4: dr2 = 0.99E-08 scf iteration 5: dr2 = 0.36E-09 scf iteration 6: dr2 = 0.30E-11 0.36617 0.00353 Screened Coulomb: q = 0.333 0.000 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.41E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.69E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.13E-07 scf iteration 5: dr2 = 0.31E-09 scf iteration 6: dr2 = 0.44E-10 0.00000 0.00000 Written scrcoul for iq = 134 iq = 135 Screened Coulomb: q = 0.500 0.167 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34513 0.00352 Screened Coulomb: q = 0.500 0.167 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.48E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.74E-05 scf iteration 3: dr2 = 0.84E-06 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.79E-09 scf iteration 6: dr2 = 0.67E-10 0.00000 0.00000 Written scrcoul for iq = 135 Green's function done only by proc 1 for now Green's function: ik0 = 1 iq = 1 iq = 2 iq = 3 FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed 7 0 1 0 0 0 4 0 5 0 3 0 2 0 Program GWHS v.0.4.8 starts ... Today is 10Jun2009 at 1:26:58 Parallel version (MPI) Number of processors in use: 8 K-points division: npool = 8 ------------------------------------------------------------------- Parameters for this run ------------------------------------------------------------------- ngmx = 19683 ngm = 411 ngm0 = 51 nr1 = 12 nr2 = 12 nr3 = 12 nr = 1728 ngms = 51 nr1s = 5 nr2s = 5 nr3s = 5 nrs = 125 Coulomb: max n. of PW perturbations per pool = 7 ------------------------------------------------------------------- Uniform q-point grid for the screened Coulomb interaction q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ), wq = 0.0046296 q( 2 ) = ( 0.1666667 0.1666667 -0.1666667 ), wq = 0.0046296 q( 3 ) = ( 0.3333333 0.3333333 -0.3333333 ), wq = 0.0046296 q( 4 ) = ( 0.5000000 0.5000000 -0.5000000 ), wq = 0.0046296 q( 5 ) = ( 0.6666667 0.6666667 -0.6666667 ), wq = 0.0046296 q( 6 ) = ( 0.8333333 0.8333333 -0.8333333 ), wq = 0.0046296 q( 7 ) = ( 0.1666667 -0.1666667 0.1666667 ), wq = 0.0046296 q( 8 ) = ( 0.3333333 0.0000000 0.0000000 ), wq = 0.0046296 q( 9 ) = ( 0.5000000 0.1666667 -0.1666667 ), wq = 0.0046296 q( 10 ) = ( 0.6666667 0.3333333 -0.3333333 ), wq = 0.0046296 q( 11 ) = ( 0.8333333 0.5000000 -0.5000000 ), wq = 0.0046296 q( 12 ) = ( 1.0000000 0.6666667 -0.6666667 ), wq = 0.0046296 q( 13 ) = ( 0.3333333 -0.3333333 0.3333333 ), wq = 0.0046296 q( 14 ) = ( 0.5000000 -0.1666667 0.1666667 ), wq = 0.0046296 q( 15 ) = ( 0.6666667 0.0000000 0.0000000 ), wq = 0.0046296 q( 16 ) = ( 0.8333333 0.1666667 -0.1666667 ), wq = 0.0046296 q( 17 ) = ( 1.0000000 0.3333333 -0.3333333 ), wq = 0.0046296 q( 18 ) = ( 1.1666667 0.5000000 -0.5000000 ), wq = 0.0046296 q( 19 ) = ( 0.5000000 -0.5000000 0.5000000 ), wq = 0.0046296 q( 20 ) = ( 0.6666667 -0.3333333 0.3333333 ), wq = 0.0046296 q( 21 ) = ( 0.8333333 -0.1666667 0.1666667 ), wq = 0.0046296 q( 22 ) = ( 1.0000000 0.0000000 0.0000000 ), wq = 0.0046296 q( 23 ) = ( 1.1666667 0.1666667 -0.1666667 ), wq = 0.0046296 q( 24 ) = ( 1.3333333 0.3333333 -0.3333333 ), wq = 0.0046296 q( 25 ) = ( 0.6666667 -0.6666667 0.6666667 ), wq = 0.0046296 q( 26 ) = ( 0.8333333 -0.5000000 0.5000000 ), wq = 0.0046296 q( 27 ) = ( 1.0000000 -0.3333333 0.3333333 ), wq = 0.0046296 q( 28 ) = ( 1.1666667 -0.1666667 0.1666667 ), wq = 0.0046296 q( 29 ) = ( 1.3333333 0.0000000 0.0000000 ), wq = 0.0046296 q( 30 ) = ( 1.5000000 0.1666667 -0.1666667 ), wq = 0.0046296 q( 31 ) = ( 0.8333333 -0.8333333 0.8333333 ), wq = 0.0046296 q( 32 ) = ( 1.0000000 -0.6666667 0.6666667 ), wq = 0.0046296 q( 33 ) = ( 1.1666667 -0.5000000 0.5000000 ), wq = 0.0046296 q( 34 ) = ( 1.3333333 -0.3333333 0.3333333 ), wq = 0.0046296 q( 35 ) = ( 1.5000000 -0.1666667 0.1666667 ), wq = 0.0046296 q( 36 ) = ( 1.6666667 0.0000000 0.0000000 ), wq = 0.0046296 q( 37 ) = ( -0.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 38 ) = ( 0.0000000 0.3333333 0.0000000 ), wq = 0.0046296 q( 39 ) = ( 0.1666667 0.5000000 -0.1666667 ), wq = 0.0046296 q( 40 ) = ( 0.3333333 0.6666667 -0.3333333 ), wq = 0.0046296 q( 41 ) = ( 0.5000000 0.8333333 -0.5000000 ), wq = 0.0046296 q( 42 ) = ( 0.6666667 1.0000000 -0.6666667 ), wq = 0.0046296 q( 43 ) = ( 0.0000000 0.0000000 0.3333333 ), wq = 0.0046296 q( 44 ) = ( 0.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 45 ) = ( 0.3333333 0.3333333 0.0000000 ), wq = 0.0046296 q( 46 ) = ( 0.5000000 0.5000000 -0.1666667 ), wq = 0.0046296 q( 47 ) = ( 0.6666667 0.6666667 -0.3333333 ), wq = 0.0046296 q( 48 ) = ( 0.8333333 0.8333333 -0.5000000 ), wq = 0.0046296 q( 49 ) = ( 0.1666667 -0.1666667 0.5000000 ), wq = 0.0046296 q( 50 ) = ( 0.3333333 0.0000000 0.3333333 ), wq = 0.0046296 q( 51 ) = ( 0.5000000 0.1666667 0.1666667 ), wq = 0.0046296 q( 52 ) = ( 0.6666667 0.3333333 0.0000000 ), wq = 0.0046296 q( 53 ) = ( 0.8333333 0.5000000 -0.1666667 ), wq = 0.0046296 q( 54 ) = ( 1.0000000 0.6666667 -0.3333333 ), wq = 0.0046296 q( 55 ) = ( 0.3333333 -0.3333333 0.6666667 ), wq = 0.0046296 q( 56 ) = ( 0.5000000 -0.1666667 0.5000000 ), wq = 0.0046296 q( 57 ) = ( 0.6666667 0.0000000 0.3333333 ), wq = 0.0046296 q( 58 ) = ( 0.8333333 0.1666667 0.1666667 ), wq = 0.0046296 q( 59 ) = ( 1.0000000 0.3333333 0.0000000 ), wq = 0.0046296 q( 60 ) = ( 1.1666667 0.5000000 -0.1666667 ), wq = 0.0046296 q( 61 ) = ( 0.5000000 -0.5000000 0.8333333 ), wq = 0.0046296 q( 62 ) = ( 0.6666667 -0.3333333 0.6666667 ), wq = 0.0046296 q( 63 ) = ( 0.8333333 -0.1666667 0.5000000 ), wq = 0.0046296 q( 64 ) = ( 1.0000000 0.0000000 0.3333333 ), wq = 0.0046296 q( 65 ) = ( 1.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 66 ) = ( 1.3333333 0.3333333 0.0000000 ), wq = 0.0046296 q( 67 ) = ( 0.6666667 -0.6666667 1.0000000 ), wq = 0.0046296 q( 68 ) = ( 0.8333333 -0.5000000 0.8333333 ), wq = 0.0046296 q( 69 ) = ( 1.0000000 -0.3333333 0.6666667 ), wq = 0.0046296 q( 70 ) = ( 1.1666667 -0.1666667 0.5000000 ), wq = 0.0046296 q( 71 ) = ( 1.3333333 0.0000000 0.3333333 ), wq = 0.0046296 q( 72 ) = ( 1.5000000 0.1666667 0.1666667 ), wq = 0.0046296 q( 73 ) = ( -0.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q( 74 ) = ( -0.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q( 75 ) = ( 0.0000000 0.6666667 0.0000000 ), wq = 0.0046296 q( 76 ) = ( 0.1666667 0.8333333 -0.1666667 ), wq = 0.0046296 q( 77 ) = ( 0.3333333 1.0000000 -0.3333333 ), wq = 0.0046296 q( 78 ) = ( 0.5000000 1.1666667 -0.5000000 ), wq = 0.0046296 q( 79 ) = ( -0.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q( 80 ) = ( 0.0000000 0.3333333 0.3333333 ), wq = 0.0046296 q( 81 ) = ( 0.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q( 82 ) = ( 0.3333333 0.6666667 0.0000000 ), wq = 0.0046296 q( 83 ) = ( 0.5000000 0.8333333 -0.1666667 ), wq = 0.0046296 q( 84 ) = ( 0.6666667 1.0000000 -0.3333333 ), wq = 0.0046296 q( 85 ) = ( 0.0000000 0.0000000 0.6666667 ), wq = 0.0046296 q( 86 ) = ( 0.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q( 87 ) = ( 0.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q( 88 ) = ( 0.5000000 0.5000000 0.1666667 ), wq = 0.0046296 q( 89 ) = ( 0.6666667 0.6666667 0.0000000 ), wq = 0.0046296 q( 90 ) = ( 0.8333333 0.8333333 -0.1666667 ), wq = 0.0046296 q( 91 ) = ( 0.1666667 -0.1666667 0.8333333 ), wq = 0.0046296 q( 92 ) = ( 0.3333333 0.0000000 0.6666667 ), wq = 0.0046296 q( 93 ) = ( 0.5000000 0.1666667 0.5000000 ), wq = 0.0046296 q( 94 ) = ( 0.6666667 0.3333333 0.3333333 ), wq = 0.0046296 q( 95 ) = ( 0.8333333 0.5000000 0.1666667 ), wq = 0.0046296 q( 96 ) = ( 1.0000000 0.6666667 0.0000000 ), wq = 0.0046296 q( 97 ) = ( 0.3333333 -0.3333333 1.0000000 ), wq = 0.0046296 q( 98 ) = ( 0.5000000 -0.1666667 0.8333333 ), wq = 0.0046296 q( 99 ) = ( 0.6666667 0.0000000 0.6666667 ), wq = 0.0046296 q(100 ) = ( 0.8333333 0.1666667 0.5000000 ), wq = 0.0046296 q(101 ) = ( 1.0000000 0.3333333 0.3333333 ), wq = 0.0046296 q(102 ) = ( 1.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q(103 ) = ( 0.5000000 -0.5000000 1.1666667 ), wq = 0.0046296 q(104 ) = ( 0.6666667 -0.3333333 1.0000000 ), wq = 0.0046296 q(105 ) = ( 0.8333333 -0.1666667 0.8333333 ), wq = 0.0046296 q(106 ) = ( 1.0000000 0.0000000 0.6666667 ), wq = 0.0046296 q(107 ) = ( 1.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q(108 ) = ( 1.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q(109 ) = ( -0.5000000 0.5000000 0.5000000 ), wq = 0.0046296 q(110 ) = ( -0.3333333 0.6666667 0.3333333 ), wq = 0.0046296 q(111 ) = ( -0.1666667 0.8333333 0.1666667 ), wq = 0.0046296 q(112 ) = ( 0.0000000 1.0000000 0.0000000 ), wq = 0.0046296 q(113 ) = ( 0.1666667 1.1666667 -0.1666667 ), wq = 0.0046296 q(114 ) = ( 0.3333333 1.3333333 -0.3333333 ), wq = 0.0046296 q(115 ) = ( -0.3333333 0.3333333 0.6666667 ), wq = 0.0046296 q(116 ) = ( -0.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(117 ) = ( 0.0000000 0.6666667 0.3333333 ), wq = 0.0046296 q(118 ) = ( 0.1666667 0.8333333 0.1666667 ), wq = 0.0046296 q(119 ) = ( 0.3333333 1.0000000 0.0000000 ), wq = 0.0046296 q(120 ) = ( 0.5000000 1.1666667 -0.1666667 ), wq = 0.0046296 q(121 ) = ( -0.1666667 0.1666667 0.8333333 ), wq = 0.0046296 q(122 ) = ( 0.0000000 0.3333333 0.6666667 ), wq = 0.0046296 q(123 ) = ( 0.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(124 ) = ( 0.3333333 0.6666667 0.3333333 ), wq = 0.0046296 q(125 ) = ( 0.5000000 0.8333333 0.1666667 ), wq = 0.0046296 q(126 ) = ( 0.6666667 1.0000000 0.0000000 ), wq = 0.0046296 q(127 ) = ( 0.0000000 0.0000000 1.0000000 ), wq = 0.0046296 q(128 ) = ( 0.1666667 0.1666667 0.8333333 ), wq = 0.0046296 q(129 ) = ( 0.3333333 0.3333333 0.6666667 ), wq = 0.0046296 q(130 ) = ( 0.5000000 0.5000000 0.5000000 ), wq = 0.0046296 q(131 ) = ( 0.6666667 0.6666667 0.3333333 ), wq = 0.0046296 q(132 ) = ( 0.8333333 0.8333333 0.1666667 ), wq = 0.0046296 q(133 ) = ( 0.1666667 -0.1666667 1.1666667 ), wq = 0.0046296 q(134 ) = ( 0.3333333 0.0000000 1.0000000 ), wq = 0.0046296 q(135 ) = ( 0.5000000 0.1666667 0.8333333 ), wq = 0.0046296 q(136 ) = ( 0.6666667 0.3333333 0.6666667 ), wq = 0.0046296 q(137 ) = ( 0.8333333 0.5000000 0.5000000 ), wq = 0.0046296 q(138 ) = ( 1.0000000 0.6666667 0.3333333 ), wq = 0.0046296 q(139 ) = ( 0.3333333 -0.3333333 1.3333333 ), wq = 0.0046296 q(140 ) = ( 0.5000000 -0.1666667 1.1666667 ), wq = 0.0046296 q(141 ) = ( 0.6666667 0.0000000 1.0000000 ), wq = 0.0046296 q(142 ) = ( 0.8333333 0.1666667 0.8333333 ), wq = 0.0046296 q(143 ) = ( 1.0000000 0.3333333 0.6666667 ), wq = 0.0046296 q(144 ) = ( 1.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(145 ) = ( -0.6666667 0.6666667 0.6666667 ), wq = 0.0046296 q(146 ) = ( -0.5000000 0.8333333 0.5000000 ), wq = 0.0046296 q(147 ) = ( -0.3333333 1.0000000 0.3333333 ), wq = 0.0046296 q(148 ) = ( -0.1666667 1.1666667 0.1666667 ), wq = 0.0046296 q(149 ) = ( 0.0000000 1.3333333 0.0000000 ), wq = 0.0046296 q(150 ) = ( 0.1666667 1.5000000 -0.1666667 ), wq = 0.0046296 q(151 ) = ( -0.5000000 0.5000000 0.8333333 ), wq = 0.0046296 q(152 ) = ( -0.3333333 0.6666667 0.6666667 ), wq = 0.0046296 q(153 ) = ( -0.1666667 0.8333333 0.5000000 ), wq = 0.0046296 q(154 ) = ( 0.0000000 1.0000000 0.3333333 ), wq = 0.0046296 q(155 ) = ( 0.1666667 1.1666667 0.1666667 ), wq = 0.0046296 q(156 ) = ( 0.3333333 1.3333333 0.0000000 ), wq = 0.0046296 q(157 ) = ( -0.3333333 0.3333333 1.0000000 ), wq = 0.0046296 q(158 ) = ( -0.1666667 0.5000000 0.8333333 ), wq = 0.0046296 q(159 ) = ( 0.0000000 0.6666667 0.6666667 ), wq = 0.0046296 q(160 ) = ( 0.1666667 0.8333333 0.5000000 ), wq = 0.0046296 q(161 ) = ( 0.3333333 1.0000000 0.3333333 ), wq = 0.0046296 q(162 ) = ( 0.5000000 1.1666667 0.1666667 ), wq = 0.0046296 q(163 ) = ( -0.1666667 0.1666667 1.1666667 ), wq = 0.0046296 q(164 ) = ( 0.0000000 0.3333333 1.0000000 ), wq = 0.0046296 q(165 ) = ( 0.1666667 0.5000000 0.8333333 ), wq = 0.0046296 q(166 ) = ( 0.3333333 0.6666667 0.6666667 ), wq = 0.0046296 q(167 ) = ( 0.5000000 0.8333333 0.5000000 ), wq = 0.0046296 q(168 ) = ( 0.6666667 1.0000000 0.3333333 ), wq = 0.0046296 q(169 ) = ( 0.0000000 0.0000000 1.3333333 ), wq = 0.0046296 q(170 ) = ( 0.1666667 0.1666667 1.1666667 ), wq = 0.0046296 q(171 ) = ( 0.3333333 0.3333333 1.0000000 ), wq = 0.0046296 q(172 ) = ( 0.5000000 0.5000000 0.8333333 ), wq = 0.0046296 q(173 ) = ( 0.6666667 0.6666667 0.6666667 ), wq = 0.0046296 q(174 ) = ( 0.8333333 0.8333333 0.5000000 ), wq = 0.0046296 q(175 ) = ( 0.1666667 -0.1666667 1.5000000 ), wq = 0.0046296 q(176 ) = ( 0.3333333 0.0000000 1.3333333 ), wq = 0.0046296 q(177 ) = ( 0.5000000 0.1666667 1.1666667 ), wq = 0.0046296 q(178 ) = ( 0.6666667 0.3333333 1.0000000 ), wq = 0.0046296 q(179 ) = ( 0.8333333 0.5000000 0.8333333 ), wq = 0.0046296 q(180 ) = ( 1.0000000 0.6666667 0.6666667 ), wq = 0.0046296 q(181 ) = ( -0.8333333 0.8333333 0.8333333 ), wq = 0.0046296 q(182 ) = ( -0.6666667 1.0000000 0.6666667 ), wq = 0.0046296 q(183 ) = ( -0.5000000 1.1666667 0.5000000 ), wq = 0.0046296 q(184 ) = ( -0.3333333 1.3333333 0.3333333 ), wq = 0.0046296 q(185 ) = ( -0.1666667 1.5000000 0.1666667 ), wq = 0.0046296 q(186 ) = ( 0.0000000 1.6666667 0.0000000 ), wq = 0.0046296 q(187 ) = ( -0.6666667 0.6666667 1.0000000 ), wq = 0.0046296 q(188 ) = ( -0.5000000 0.8333333 0.8333333 ), wq = 0.0046296 q(189 ) = ( -0.3333333 1.0000000 0.6666667 ), wq = 0.0046296 q(190 ) = ( -0.1666667 1.1666667 0.5000000 ), wq = 0.0046296 q(191 ) = ( 0.0000000 1.3333333 0.3333333 ), wq = 0.0046296 q(192 ) = ( 0.1666667 1.5000000 0.1666667 ), wq = 0.0046296 q(193 ) = ( -0.5000000 0.5000000 1.1666667 ), wq = 0.0046296 q(194 ) = ( -0.3333333 0.6666667 1.0000000 ), wq = 0.0046296 q(195 ) = ( -0.1666667 0.8333333 0.8333333 ), wq = 0.0046296 q(196 ) = ( 0.0000000 1.0000000 0.6666667 ), wq = 0.0046296 q(197 ) = ( 0.1666667 1.1666667 0.5000000 ), wq = 0.0046296 q(198 ) = ( 0.3333333 1.3333333 0.3333333 ), wq = 0.0046296 q(199 ) = ( -0.3333333 0.3333333 1.3333333 ), wq = 0.0046296 q(200 ) = ( -0.1666667 0.5000000 1.1666667 ), wq = 0.0046296 q(201 ) = ( 0.0000000 0.6666667 1.0000000 ), wq = 0.0046296 q(202 ) = ( 0.1666667 0.8333333 0.8333333 ), wq = 0.0046296 q(203 ) = ( 0.3333333 1.0000000 0.6666667 ), wq = 0.0046296 q(204 ) = ( 0.5000000 1.1666667 0.5000000 ), wq = 0.0046296 q(205 ) = ( -0.1666667 0.1666667 1.5000000 ), wq = 0.0046296 q(206 ) = ( 0.0000000 0.3333333 1.3333333 ), wq = 0.0046296 q(207 ) = ( 0.1666667 0.5000000 1.1666667 ), wq = 0.0046296 q(208 ) = ( 0.3333333 0.6666667 1.0000000 ), wq = 0.0046296 q(209 ) = ( 0.5000000 0.8333333 0.8333333 ), wq = 0.0046296 q(210 ) = ( 0.6666667 1.0000000 0.6666667 ), wq = 0.0046296 q(211 ) = ( 0.0000000 0.0000000 1.6666667 ), wq = 0.0046296 q(212 ) = ( 0.1666667 0.1666667 1.5000000 ), wq = 0.0046296 q(213 ) = ( 0.3333333 0.3333333 1.3333333 ), wq = 0.0046296 q(214 ) = ( 0.5000000 0.5000000 1.1666667 ), wq = 0.0046296 q(215 ) = ( 0.6666667 0.6666667 1.0000000 ), wq = 0.0046296 q(216 ) = ( 0.8333333 0.8333333 0.8333333 ), wq = 0.0046296 ------------------------------------------------------------------- ------------------------------------------------------------------- Occupied eigenvalues (eV) ------------------------------------------------------------------- k( 1 ) -2.155 10.462 10.462 10.462 k( 2 ) -1.786 7.946 10.012 10.012 k( 3 ) -0.746 4.801 9.426 9.426 k( 4 ) 0.223 3.093 9.208 9.208 k( 5 ) -0.746 4.801 9.426 9.426 k( 6 ) -1.786 7.946 10.012 10.012 k( 7 ) -1.786 7.946 10.012 10.012 k( 8 ) -1.660 8.275 9.244 9.244 k( 9 ) -0.823 5.727 8.386 8.647 k( 10 ) 0.394 3.452 7.547 8.604 k( 11 ) 0.002 4.075 7.268 9.111 k( 12 ) -1.183 6.490 7.963 9.885 k( 13 ) -0.746 4.801 9.426 9.426 k( 14 ) -0.823 5.727 8.386 8.647 k( 15 ) -0.199 5.085 7.926 7.926 k( 16 ) 1.001 3.439 6.662 7.775 k( 17 ) 1.194 3.231 5.852 8.246 k( 18 ) 0.002 4.075 7.268 9.111 k( 19 ) 0.223 3.093 9.208 9.208 k( 20 ) 0.394 3.452 7.547 8.604 k( 21 ) 1.001 3.439 6.662 7.775 k( 22 ) 2.126 2.126 7.455 7.455 k( 23 ) 1.001 3.439 6.662 7.775 k( 24 ) 0.394 3.452 7.547 8.604 k( 25 ) -0.746 4.801 9.426 9.426 k( 26 ) 0.002 4.075 7.268 9.111 k( 27 ) 1.194 3.231 5.852 8.246 k( 28 ) 1.001 3.439 6.662 7.775 k( 29 ) -0.199 5.085 7.926 7.926 k( 30 ) -0.823 5.727 8.386 8.647 k( 31 ) -1.786 7.946 10.012 10.012 k( 32 ) -1.183 6.490 7.963 9.885 k( 33 ) 0.002 4.075 7.268 9.111 k( 34 ) 0.394 3.452 7.547 8.604 k( 35 ) -0.823 5.727 8.386 8.647 k( 36 ) -1.660 8.275 9.244 9.244 k( 37 ) -1.786 7.946 10.012 10.012 k( 38 ) -1.660 8.275 9.244 9.244 k( 39 ) -0.823 5.727 8.386 8.647 k( 40 ) 0.394 3.452 7.547 8.604 k( 41 ) 0.002 4.075 7.268 9.111 k( 42 ) -1.183 6.490 7.963 9.885 k( 43 ) -1.660 8.275 9.244 9.244 k( 44 ) -1.786 7.946 10.012 10.012 k( 45 ) -1.183 6.490 7.963 9.885 k( 46 ) 0.002 4.075 7.268 9.111 k( 47 ) 0.394 3.452 7.547 8.604 k( 48 ) -0.823 5.727 8.386 8.647 k( 49 ) -0.823 5.727 8.386 8.647 k( 50 ) -1.183 6.490 7.963 9.885 k( 51 ) -0.823 5.727 8.386 8.647 k( 52 ) 0.195 4.418 6.731 8.069 k( 53 ) 1.203 3.164 6.263 7.578 k( 54 ) 0.195 4.418 6.731 8.069 k( 55 ) 0.394 3.452 7.547 8.604 k( 56 ) 0.002 4.075 7.268 9.111 k( 57 ) 0.195 4.418 6.731 8.069 k( 58 ) 1.001 3.439 6.662 7.775 k( 59 ) 2.243 2.243 6.650 6.650 k( 60 ) 1.204 3.164 6.263 7.578 k( 61 ) 0.002 4.075 7.268 9.111 k( 62 ) 0.394 3.452 7.547 8.604 k( 63 ) 1.203 3.164 6.263 7.578 k( 64 ) 2.243 2.243 6.650 6.650 k( 65 ) 1.001 3.439 6.662 7.775 k( 66 ) 0.195 4.418 6.731 8.069 k( 67 ) -1.183 6.490 7.963 9.885 k( 68 ) -0.823 5.727 8.386 8.647 k( 69 ) 0.195 4.418 6.731 8.069 k( 70 ) 1.204 3.164 6.263 7.578 k( 71 ) 0.195 4.418 6.731 8.069 k( 72 ) -0.823 5.727 8.386 8.647 k( 73 ) -0.746 4.801 9.426 9.426 k( 74 ) -0.823 5.727 8.386 8.647 k( 75 ) -0.199 5.085 7.926 7.926 k( 76 ) 1.001 3.439 6.662 7.775 k( 77 ) 1.194 3.231 5.852 8.246 k( 78 ) 0.002 4.075 7.268 9.111 k( 79 ) -0.823 5.727 8.386 8.647 k( 80 ) -1.183 6.490 7.963 9.885 k( 81 ) -0.823 5.727 8.386 8.647 k( 82 ) 0.195 4.418 6.731 8.069 k( 83 ) 1.203 3.164 6.263 7.578 k( 84 ) 0.195 4.418 6.731 8.069 k( 85 ) -0.199 5.085 7.926 7.926 k( 86 ) -0.823 5.727 8.386 8.647 k( 87 ) -0.746 4.801 9.426 9.426 k( 88 ) 0.002 4.075 7.268 9.111 k( 89 ) 1.194 3.232 5.852 8.246 k( 90 ) 1.001 3.439 6.662 7.775 k( 91 ) 1.001 3.439 6.662 7.775 k( 92 ) 0.195 4.418 6.731 8.069 k( 93 ) 0.002 4.075 7.268 9.111 k( 94 ) 0.394 3.452 7.547 8.604 k( 95 ) 1.203 3.164 6.263 7.578 k( 96 ) 2.243 2.243 6.650 6.650 k( 97 ) 1.194 3.231 5.852 8.246 k( 98 ) 1.203 3.164 6.263 7.578 k( 99 ) 1.194 3.232 5.852 8.246 k(100 ) 1.203 3.164 6.263 7.578 k(101 ) 1.194 3.231 5.852 8.246 k(102 ) 1.204 3.164 6.263 7.578 k(103 ) 0.002 4.075 7.268 9.111 k(104 ) 0.195 4.418 6.731 8.069 k(105 ) 1.001 3.439 6.662 7.775 k(106 ) 2.243 2.243 6.650 6.650 k(107 ) 1.204 3.164 6.263 7.578 k(108 ) 0.394 3.452 7.547 8.604 k(109 ) 0.223 3.093 9.208 9.208 k(110 ) 0.394 3.452 7.547 8.604 k(111 ) 1.001 3.439 6.662 7.775 k(112 ) 2.126 2.126 7.455 7.455 k(113 ) 1.001 3.439 6.662 7.775 k(114 ) 0.394 3.452 7.547 8.604 k(115 ) 0.394 3.452 7.547 8.604 k(116 ) 0.002 4.075 7.268 9.111 k(117 ) 0.195 4.418 6.731 8.069 k(118 ) 1.001 3.439 6.662 7.775 k(119 ) 2.243 2.243 6.650 6.650 k(120 ) 1.204 3.164 6.263 7.578 k(121 ) 1.001 3.439 6.662 7.775 k(122 ) 0.195 4.418 6.731 8.069 k(123 ) 0.002 4.075 7.268 9.111 k(124 ) 0.394 3.452 7.547 8.604 k(125 ) 1.203 3.164 6.263 7.578 k(126 ) 2.243 2.243 6.650 6.650 k(127 ) 2.126 2.126 7.455 7.455 k(128 ) 1.001 3.439 6.662 7.775 k(129 ) 0.394 3.452 7.547 8.604 k(130 ) 0.223 3.093 9.208 9.208 k(131 ) 0.394 3.452 7.547 8.604 k(132 ) 1.001 3.439 6.662 7.775 k(133 ) 1.001 3.439 6.662 7.775 k(134 ) 2.243 2.243 6.650 6.650 k(135 ) 1.203 3.164 6.263 7.578 k(136 ) 0.394 3.452 7.547 8.604 k(137 ) 0.002 4.075 7.268 9.111 k(138 ) 0.195 4.418 6.731 8.069 k(139 ) 0.394 3.452 7.547 8.604 k(140 ) 1.204 3.164 6.263 7.578 k(141 ) 2.243 2.243 6.650 6.650 k(142 ) 1.001 3.439 6.662 7.775 k(143 ) 0.195 4.418 6.731 8.069 k(144 ) 0.002 4.075 7.268 9.111 k(145 ) -0.746 4.801 9.426 9.426 k(146 ) 0.002 4.075 7.268 9.111 k(147 ) 1.194 3.231 5.852 8.246 k(148 ) 1.001 3.439 6.662 7.775 k(149 ) -0.199 5.085 7.926 7.926 k(150 ) -0.823 5.727 8.386 8.647 k(151 ) 0.002 4.075 7.268 9.111 k(152 ) 0.394 3.452 7.547 8.604 k(153 ) 1.203 3.164 6.263 7.578 k(154 ) 2.243 2.243 6.650 6.650 k(155 ) 1.001 3.439 6.662 7.775 k(156 ) 0.195 4.418 6.731 8.069 k(157 ) 1.194 3.231 5.852 8.246 k(158 ) 1.203 3.164 6.263 7.578 k(159 ) 1.194 3.232 5.852 8.246 k(160 ) 1.203 3.164 6.263 7.578 k(161 ) 1.194 3.231 5.852 8.246 k(162 ) 1.204 3.164 6.263 7.578 k(163 ) 1.001 3.439 6.662 7.775 k(164 ) 2.243 2.243 6.650 6.650 k(165 ) 1.203 3.164 6.263 7.578 k(166 ) 0.394 3.452 7.547 8.604 k(167 ) 0.002 4.075 7.268 9.111 k(168 ) 0.195 4.418 6.731 8.069 k(169 ) -0.199 5.085 7.926 7.926 k(170 ) 1.001 3.439 6.662 7.775 k(171 ) 1.194 3.231 5.852 8.246 k(172 ) 0.002 4.075 7.268 9.111 k(173 ) -0.746 4.801 9.426 9.426 k(174 ) -0.823 5.727 8.386 8.647 k(175 ) -0.823 5.727 8.386 8.647 k(176 ) 0.195 4.418 6.731 8.069 k(177 ) 1.204 3.164 6.263 7.578 k(178 ) 0.195 4.418 6.731 8.069 k(179 ) -0.823 5.727 8.386 8.647 k(180 ) -1.183 6.490 7.963 9.885 k(181 ) -1.786 7.946 10.012 10.012 k(182 ) -1.183 6.490 7.963 9.885 k(183 ) 0.002 4.075 7.268 9.111 k(184 ) 0.394 3.452 7.547 8.604 k(185 ) -0.823 5.727 8.386 8.647 k(186 ) -1.660 8.275 9.244 9.244 k(187 ) -1.183 6.490 7.963 9.885 k(188 ) -0.823 5.727 8.386 8.647 k(189 ) 0.195 4.418 6.731 8.069 k(190 ) 1.204 3.164 6.263 7.578 k(191 ) 0.195 4.418 6.731 8.069 k(192 ) -0.823 5.727 8.386 8.647 k(193 ) 0.002 4.075 7.268 9.111 k(194 ) 0.195 4.418 6.731 8.069 k(195 ) 1.001 3.439 6.662 7.775 k(196 ) 2.243 2.243 6.650 6.650 k(197 ) 1.204 3.164 6.263 7.578 k(198 ) 0.394 3.452 7.547 8.604 k(199 ) 0.394 3.452 7.547 8.604 k(200 ) 1.204 3.164 6.263 7.578 k(201 ) 2.243 2.243 6.650 6.650 k(202 ) 1.001 3.439 6.662 7.775 k(203 ) 0.195 4.418 6.731 8.069 k(204 ) 0.002 4.075 7.268 9.111 k(205 ) -0.823 5.727 8.386 8.647 k(206 ) 0.195 4.418 6.731 8.069 k(207 ) 1.204 3.164 6.263 7.578 k(208 ) 0.195 4.418 6.731 8.069 k(209 ) -0.823 5.727 8.386 8.647 k(210 ) -1.183 6.490 7.963 9.885 k(211 ) -1.660 8.275 9.244 9.244 k(212 ) -0.823 5.727 8.386 8.647 k(213 ) 0.394 3.452 7.547 8.604 k(214 ) 0.002 4.075 7.268 9.111 k(215 ) -1.183 6.490 7.963 9.885 k(216 ) -1.786 7.946 10.012 10.012 ------------------------------------------------------------------- refold: notfound = 2642 out of 11097 Screened Coulomb interaction: iq = 136 Screened Coulomb: q = 0.667 0.333 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.12E-02 scf iteration 3: dr2 = 0.39E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.84E-09 scf iteration 6: dr2 = 0.21E-10 0.37115 0.00335 Screened Coulomb: q = 0.667 0.333 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-02 scf iteration 2: dr2 = 0.31E-02 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.78E-08 scf iteration 5: dr2 = 0.26E-09 scf iteration 6: dr2 = 0.23E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.45E-07 scf iteration 5: dr2 = 0.21E-08 scf iteration 6: dr2 = 0.67E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-03 scf iteration 2: dr2 = 0.57E-04 scf iteration 3: dr2 = 0.16E-04 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.80E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.53E-06 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.26E-08 scf iteration 6: dr2 = 0.69E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.84E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Written scrcoul for iq = 136 iq = 137 Screened Coulomb: q = 0.833 0.500 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.59E-10 0.40449 0.00333 Screened Coulomb: q = 0.833 0.500 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.69E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.96E-08 scf iteration 5: dr2 = 0.88E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.77E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.59E-10 0.00000 0.00000 Written scrcoul for iq = 137 iq = 138 Screened Coulomb: q = 1.000 0.667 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44291 0.00332 Screened Coulomb: q = 1.000 0.667 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.98E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.93E-05 scf iteration 3: dr2 = 0.72E-06 scf iteration 4: dr2 = 0.31E-06 scf iteration 5: dr2 = 0.61E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.98E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.79E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.61E-05 scf iteration 3: dr2 = 0.77E-06 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.63E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.92E-05 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Written scrcoul for iq = 138 iq = 139 Screened Coulomb: q = 0.333 -0.333 1.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.93E-11 0.49763 0.00316 Screened Coulomb: q = 0.333 -0.333 1.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.76E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.38E-04 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.77E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.54E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.76E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-04 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.12E-07 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 -0.333 1.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.68E-05 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.65E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.60E-11 0.00000 0.00000 Written scrcoul for iq = 139 iq = 140 Screened Coulomb: q = 0.500 -0.167 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44841 0.00336 Screened Coulomb: q = 0.500 -0.167 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.52E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.69E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 -0.167 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.92E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Written scrcoul for iq = 140 iq = 141 Screened Coulomb: q = 0.667 0.000 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.54E-06 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.56E-11 0.42163 0.00340 Screened Coulomb: q = 0.667 0.000 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.75E-07 scf iteration 4: dr2 = 0.84E-08 scf iteration 5: dr2 = 0.44E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.57E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.96E-09 scf iteration 6: dr2 = 0.86E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.75E-07 scf iteration 4: dr2 = 0.85E-08 scf iteration 5: dr2 = 0.44E-09 scf iteration 6: dr2 = 0.24E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.55E-09 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.53E-09 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.000 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.57E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.95E-09 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Written scrcoul for iq = 141 iq = 142 Screened Coulomb: q = 0.833 0.167 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.32E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.79E-10 0.42518 0.00323 Screened Coulomb: q = 0.833 0.167 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.11E-06 scf iteration 4: dr2 = 0.95E-08 scf iteration 5: dr2 = 0.74E-09 scf iteration 6: dr2 = 0.20E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.20E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.62E-06 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.93E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.31E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.36E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.57E-05 scf iteration 3: dr2 = 0.55E-06 scf iteration 4: dr2 = 0.43E-07 scf iteration 5: dr2 = 0.68E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.59E-11 0.00000 0.00000 Screened Coulomb: q = 0.833 0.167 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.56E-05 scf iteration 4: dr2 = 0.10E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Written scrcoul for iq = 142 iq = 143 Screened Coulomb: q = 1.000 0.333 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44291 0.00332 Screened Coulomb: q = 1.000 0.333 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.98E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.32E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.93E-05 scf iteration 3: dr2 = 0.72E-06 scf iteration 4: dr2 = 0.31E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.61E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.98E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.79E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.333 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.92E-05 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Written scrcoul for iq = 143 iq = 144 Screened Coulomb: q = 1.167 0.500 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.77E-11 0.48157 0.00319 Screened Coulomb: q = 1.167 0.500 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.65E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.73E-04 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 1.167 0.500 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.27E-03 scf iteration 3: dr2 = 0.50E-05 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.57E-08 scf iteration 6: dr2 = 0.44E-10 0.00000 0.00000 Written scrcoul for iq = 144 iq = 145 Screened Coulomb: q = -0.667 0.667 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.67E-02 scf iteration 3: dr2 = 0.14E-04 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.60E-10 0.45738 0.00280 Screened Coulomb: q = -0.667 0.667 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.53E-04 scf iteration 3: dr2 = 0.60E-04 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.65E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.65E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.66E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.53E-04 scf iteration 3: dr2 = 0.60E-04 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-03 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.36E-06 scf iteration 5: dr2 = 0.44E-08 scf iteration 6: dr2 = 0.78E-10 0.00000 0.00000 Written scrcoul for iq = 145 iq = 146 Screened Coulomb: q = -0.500 0.833 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.60E-10 0.40448 0.00333 Screened Coulomb: q = -0.500 0.833 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.58E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.78E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.63E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Written scrcoul for iq = 146 iq = 147 Screened Coulomb: q = -0.333 1.000 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.34E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.52E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.23E-11 0.38936 0.00344 Screened Coulomb: q = -0.333 1.000 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.40E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.65E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.35E-05 scf iteration 4: dr2 = 0.68E-07 scf iteration 5: dr2 = 0.47E-08 scf iteration 6: dr2 = 0.31E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.60E-09 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.62E-09 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.93E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-04 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.85E-11 0.00000 0.00000 Written scrcoul for iq = 147 iq = 148 Screened Coulomb: q = -0.167 1.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.93E-10 0.42124 0.00341 Screened Coulomb: q = -0.167 1.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.72E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.44E-03 scf iteration 2: dr2 = 0.55E-04 scf iteration 3: dr2 = 0.99E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.49E-11 0.00000 0.00000 Written scrcoul for iq = 148 iq = 149 Screened Coulomb: q = 0.000 1.333 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-03 scf iteration 2: dr2 = 0.24E-04 scf iteration 3: dr2 = 0.42E-07 scf iteration 4: dr2 = 0.29E-08 scf iteration 5: dr2 = 0.28E-10 0.47580 0.00324 Screened Coulomb: q = 0.000 1.333 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.70E-06 scf iteration 4: dr2 = 0.49E-06 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.70E-06 scf iteration 4: dr2 = 0.49E-06 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.91E-04 scf iteration 2: dr2 = 0.90E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.58E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.91E-04 scf iteration 2: dr2 = 0.91E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.57E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.70E-06 scf iteration 4: dr2 = 0.49E-06 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.91E-04 scf iteration 2: dr2 = 0.91E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.57E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Written scrcoul for iq = 149 iq = 150 Screened Coulomb: q = 0.167 1.500 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-03 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.16E-03 scf iteration 4: dr2 = 0.51E-07 scf iteration 5: dr2 = 0.49E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.77E-11 0.53441 0.00299 Screened Coulomb: q = 0.167 1.500 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.81E-04 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 -0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 -0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.43E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 -0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.24E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.44E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 -0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 -0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-04 scf iteration 2: dr2 = 0.17E-03 scf iteration 3: dr2 = 0.53E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.72E-11 0.00000 0.00000 Written scrcoul for iq = 150 iq = 151 Screened Coulomb: q = -0.500 0.500 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.60E-10 0.40448 0.00333 Screened Coulomb: q = -0.500 0.500 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.78E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.58E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.47E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.79E-09 scf iteration 6: dr2 = 0.91E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.74E-10 0.00000 0.00000 Written scrcoul for iq = 151 iq = 152 Screened Coulomb: q = -0.333 0.667 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.12E-02 scf iteration 3: dr2 = 0.39E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.21E-10 0.37114 0.00335 Screened Coulomb: q = -0.333 0.667 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-03 scf iteration 2: dr2 = 0.57E-04 scf iteration 3: dr2 = 0.16E-04 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.10E-08 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.84E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.84E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.53E-06 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.26E-08 scf iteration 6: dr2 = 0.69E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.21E-08 scf iteration 6: dr2 = 0.67E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.80E-10 0.00000 0.00000 Written scrcoul for iq = 152 iq = 153 Screened Coulomb: q = -0.167 0.833 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.49E-10 0.34513 0.00352 Screened Coulomb: q = -0.167 0.833 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.36E-04 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.74E-05 scf iteration 3: dr2 = 0.84E-06 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.80E-09 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.89E-08 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.47E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Written scrcoul for iq = 153 iq = 154 Screened Coulomb: q = 0.000 1.000 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.53E-03 scf iteration 3: dr2 = 0.91E-07 scf iteration 4: dr2 = 0.99E-08 scf iteration 5: dr2 = 0.36E-09 scf iteration 6: dr2 = 0.30E-11 0.36616 0.00353 Screened Coulomb: q = 0.000 1.000 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.68E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.47E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.47E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Written scrcoul for iq = 154 iq = 155 Screened Coulomb: q = 0.167 1.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.93E-10 0.42124 0.00341 Screened Coulomb: q = 0.167 1.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.90E-09 scf iteration 6: dr2 = 0.10E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.77E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.63E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.49E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.44E-03 scf iteration 2: dr2 = 0.55E-04 scf iteration 3: dr2 = 0.99E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.62E-10 0.00000 0.00000 Written scrcoul for iq = 155 iq = 156 Screened Coulomb: q = 0.333 1.333 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-03 scf iteration 2: dr2 = 0.30E-04 scf iteration 3: dr2 = 0.33E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.34E-09 scf iteration 6: dr2 = 0.89E-11 0.48375 0.00326 Screened Coulomb: q = 0.333 1.333 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.42E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-04 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.37E-08 scf iteration 6: dr2 = 0.79E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.45E-03 scf iteration 2: dr2 = 0.18E-03 scf iteration 3: dr2 = 0.29E-04 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.86E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-04 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.37E-08 scf iteration 6: dr2 = 0.79E-10 0.00000 0.00000 Written scrcoul for iq = 156 iq = 157 Screened Coulomb: q = -0.333 0.333 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.34E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.52E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.23E-11 0.38937 0.00344 Screened Coulomb: q = -0.333 0.333 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.40E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.65E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.61E-09 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.93E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.35E-05 scf iteration 4: dr2 = 0.69E-07 scf iteration 5: dr2 = 0.47E-08 scf iteration 6: dr2 = 0.31E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.62E-09 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.93E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.43E-06 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.61E-09 scf iteration 6: dr2 = 0.74E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-04 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.85E-11 0.00000 0.00000 Written scrcoul for iq = 157 iq = 158 Screened Coulomb: q = -0.167 0.500 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.49E-10 0.34512 0.00352 Screened Coulomb: q = -0.167 0.500 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.77E-04 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.74E-05 scf iteration 3: dr2 = 0.84E-06 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.80E-09 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.36E-04 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Written scrcoul for iq = 158 iq = 159 Screened Coulomb: q = 0.000 0.667 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.64E-11 0.33243 0.00340 Screened Coulomb: q = 0.000 0.667 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.33E-03 scf iteration 3: dr2 = 0.82E-06 scf iteration 4: dr2 = 0.15E-07 scf iteration 5: dr2 = 0.60E-09 scf iteration 6: dr2 = 0.62E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.89E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.89E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.89E-05 scf iteration 3: dr2 = 0.77E-06 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Written scrcoul for iq = 159 iq = 160 Screened Coulomb: q = 0.167 0.833 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34512 0.00352 Screened Coulomb: q = 0.167 0.833 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.48E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.89E-08 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.47E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.19E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.36E-04 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.76E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Written scrcoul for iq = 160 iq = 161 Screened Coulomb: q = 0.333 1.000 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.34E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.52E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.23E-11 0.38937 0.00344 Screened Coulomb: q = 0.333 1.000 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.58E-09 scf iteration 6: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.43E-06 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.60E-09 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-04 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.85E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.35E-05 scf iteration 4: dr2 = 0.68E-07 scf iteration 5: dr2 = 0.47E-08 scf iteration 6: dr2 = 0.31E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.63E-09 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.92E-11 0.00000 0.00000 Written scrcoul for iq = 161 iq = 162 Screened Coulomb: q = 0.500 1.167 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44841 0.00336 Screened Coulomb: q = 0.500 1.167 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.92E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.38E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.27E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.53E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.66E-10 0.00000 0.00000 Written scrcoul for iq = 162 iq = 163 Screened Coulomb: q = -0.167 0.167 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.94E-10 0.42124 0.00341 Screened Coulomb: q = -0.167 0.167 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.44E-03 scf iteration 2: dr2 = 0.55E-04 scf iteration 3: dr2 = 0.99E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.62E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.77E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.50E-11 0.00000 0.00000 Written scrcoul for iq = 163 iq = 164 Screened Coulomb: q = 0.000 0.333 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.53E-03 scf iteration 3: dr2 = 0.91E-07 scf iteration 4: dr2 = 0.99E-08 scf iteration 5: dr2 = 0.36E-09 scf iteration 6: dr2 = 0.30E-11 0.36616 0.00353 Screened Coulomb: q = 0.000 0.333 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.32E-06 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.68E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.43E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.47E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.64E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.30E-09 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Written scrcoul for iq = 164 iq = 165 Screened Coulomb: q = 0.167 0.500 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.96E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.34512 0.00352 Screened Coulomb: q = 0.167 0.500 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.11E-07 scf iteration 5: dr2 = 0.32E-09 scf iteration 6: dr2 = 0.48E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.67E-05 scf iteration 3: dr2 = 0.19E-06 scf iteration 4: dr2 = 0.22E-07 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.87E-05 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.89E-08 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.47E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.18E-04 scf iteration 3: dr2 = 0.18E-05 scf iteration 4: dr2 = 0.29E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.84E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.74E-05 scf iteration 3: dr2 = 0.84E-06 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.80E-09 scf iteration 6: dr2 = 0.68E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.40E-06 scf iteration 4: dr2 = 0.19E-07 scf iteration 5: dr2 = 0.35E-08 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Written scrcoul for iq = 165 iq = 166 Screened Coulomb: q = 0.333 0.667 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.12E-02 scf iteration 3: dr2 = 0.39E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.83E-09 scf iteration 6: dr2 = 0.21E-10 0.37115 0.00335 Screened Coulomb: q = 0.333 0.667 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-02 scf iteration 2: dr2 = 0.31E-02 scf iteration 3: dr2 = 0.12E-06 scf iteration 4: dr2 = 0.78E-08 scf iteration 5: dr2 = 0.27E-09 scf iteration 6: dr2 = 0.23E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.43E-07 scf iteration 5: dr2 = 0.21E-08 scf iteration 6: dr2 = 0.67E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-03 scf iteration 2: dr2 = 0.47E-05 scf iteration 3: dr2 = 0.13E-06 scf iteration 4: dr2 = 0.43E-07 scf iteration 5: dr2 = 0.21E-08 scf iteration 6: dr2 = 0.67E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-03 scf iteration 2: dr2 = 0.83E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.78E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.80E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.16E-03 scf iteration 2: dr2 = 0.28E-04 scf iteration 3: dr2 = 0.84E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.16E-08 scf iteration 6: dr2 = 0.61E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.53E-06 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.26E-08 scf iteration 6: dr2 = 0.69E-10 0.00000 0.00000 Written scrcoul for iq = 166 iq = 167 Screened Coulomb: q = 0.500 0.833 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.60E-10 0.40448 0.00333 Screened Coulomb: q = 0.500 0.833 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.69E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.96E-08 scf iteration 5: dr2 = 0.92E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.47E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.79E-09 scf iteration 6: dr2 = 0.91E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.74E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.58E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Written scrcoul for iq = 167 iq = 168 Screened Coulomb: q = 0.667 1.000 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44290 0.00332 Screened Coulomb: q = 0.667 1.000 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.97E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.10E-07 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.99E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.98E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.79E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.73E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.92E-05 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.41E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.61E-05 scf iteration 3: dr2 = 0.77E-06 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.63E-11 0.00000 0.00000 Written scrcoul for iq = 168 iq = 169 Screened Coulomb: q = 0.000 0.000 1.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.86E-03 scf iteration 2: dr2 = 0.24E-04 scf iteration 3: dr2 = 0.42E-07 scf iteration 4: dr2 = 0.29E-08 scf iteration 5: dr2 = 0.22E-10 0.47581 0.00324 Screened Coulomb: q = 0.000 0.000 1.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.70E-06 scf iteration 4: dr2 = 0.49E-06 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.91E-04 scf iteration 2: dr2 = 0.90E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.58E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.70E-06 scf iteration 4: dr2 = 0.49E-06 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.91E-04 scf iteration 2: dr2 = 0.91E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.57E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.91E-04 scf iteration 2: dr2 = 0.90E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.59E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.91E-04 scf iteration 2: dr2 = 0.91E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.57E-07 scf iteration 5: dr2 = 0.27E-08 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Written scrcoul for iq = 169 iq = 170 Screened Coulomb: q = 0.167 0.167 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.93E-10 0.42124 0.00341 Screened Coulomb: q = 0.167 0.167 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.90E-09 scf iteration 6: dr2 = 0.10E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.77E-05 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.63E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.71E-03 scf iteration 2: dr2 = 0.37E-04 scf iteration 3: dr2 = 0.81E-05 scf iteration 4: dr2 = 0.73E-07 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.69E-04 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.49E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.62E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.70E-04 scf iteration 2: dr2 = 0.13E-04 scf iteration 3: dr2 = 0.39E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.62E-10 0.00000 0.00000 Written scrcoul for iq = 170 iq = 171 Screened Coulomb: q = 0.333 0.333 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-02 scf iteration 2: dr2 = 0.34E-03 scf iteration 3: dr2 = 0.16E-05 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.52E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.23E-11 0.38937 0.00344 Screened Coulomb: q = 0.333 0.333 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.29E-02 scf iteration 2: dr2 = 0.13E-02 scf iteration 3: dr2 = 0.25E-06 scf iteration 4: dr2 = 0.21E-07 scf iteration 5: dr2 = 0.58E-09 scf iteration 6: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.43E-06 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.60E-09 scf iteration 6: dr2 = 0.73E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-03 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.65E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-04 scf iteration 2: dr2 = 0.20E-04 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.85E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.61E-09 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.75E-04 scf iteration 2: dr2 = 0.60E-05 scf iteration 3: dr2 = 0.31E-06 scf iteration 4: dr2 = 0.20E-07 scf iteration 5: dr2 = 0.63E-09 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.92E-11 0.00000 0.00000 Written scrcoul for iq = 171 iq = 172 Screened Coulomb: q = 0.500 0.500 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.44E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.60E-10 0.40448 0.00333 Screened Coulomb: q = 0.500 0.500 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.69E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.96E-08 scf iteration 5: dr2 = 0.93E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-03 scf iteration 2: dr2 = 0.79E-05 scf iteration 3: dr2 = 0.47E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.79E-09 scf iteration 6: dr2 = 0.91E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.82E-05 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.17E-03 scf iteration 2: dr2 = 0.19E-03 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.74E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.77E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.76E-06 scf iteration 4: dr2 = 0.17E-06 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.64E-10 0.00000 0.00000 Written scrcoul for iq = 172 iq = 173 Screened Coulomb: q = 0.667 0.667 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.67E-02 scf iteration 3: dr2 = 0.14E-04 scf iteration 4: dr2 = 0.31E-07 scf iteration 5: dr2 = 0.68E-09 scf iteration 6: dr2 = 0.60E-10 0.45740 0.00280 Screened Coulomb: q = 0.667 0.667 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.81E-02 scf iteration 2: dr2 = 0.17E-01 scf iteration 3: dr2 = 0.20E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.53E-04 scf iteration 3: dr2 = 0.60E-04 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-03 scf iteration 2: dr2 = 0.53E-04 scf iteration 3: dr2 = 0.60E-04 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-03 scf iteration 2: dr2 = 0.94E-03 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.36E-06 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.79E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.66E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.66E-07 scf iteration 5: dr2 = 0.14E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Written scrcoul for iq = 173 iq = 174 Screened Coulomb: q = 0.833 0.833 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.47064 0.00308 Screened Coulomb: q = 0.833 0.833 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.34E-01 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.85E-04 scf iteration 3: dr2 = 0.13E-03 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.24E-03 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.70E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.34E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.81E-08 scf iteration 6: dr2 = 0.81E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.86E-04 scf iteration 3: dr2 = 0.26E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.88E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.85E-04 scf iteration 3: dr2 = 0.26E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.87E-10 0.00000 0.00000 Written scrcoul for iq = 174 iq = 175 Screened Coulomb: q = 0.167 -0.167 1.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-03 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.16E-03 scf iteration 4: dr2 = 0.51E-07 scf iteration 5: dr2 = 0.49E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.77E-11 0.53441 0.00299 Screened Coulomb: q = 0.167 -0.167 1.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.81E-04 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.43E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.24E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.59E-07 scf iteration 5: dr2 = 0.44E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.24E-03 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.38E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 -0.167 1.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-04 scf iteration 2: dr2 = 0.17E-03 scf iteration 3: dr2 = 0.53E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.72E-11 0.00000 0.00000 Written scrcoul for iq = 175 iq = 176 Screened Coulomb: q = 0.333 0.000 1.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-03 scf iteration 2: dr2 = 0.30E-04 scf iteration 3: dr2 = 0.33E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.35E-09 scf iteration 6: dr2 = 0.16E-10 0.48375 0.00326 Screened Coulomb: q = 0.333 0.000 1.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.42E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-04 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.37E-08 scf iteration 6: dr2 = 0.79E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.000 1.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-04 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.37E-08 scf iteration 6: dr2 = 0.79E-10 0.00000 0.00000 Written scrcoul for iq = 176 iq = 177 Screened Coulomb: q = 0.500 0.167 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44841 0.00336 Screened Coulomb: q = 0.500 0.167 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.92E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.49E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.17E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.167 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.53E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.66E-10 0.00000 0.00000 Written scrcoul for iq = 177 iq = 178 Screened Coulomb: q = 0.667 0.333 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44290 0.00332 Screened Coulomb: q = 0.667 0.333 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.97E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.43E-07 scf iteration 5: dr2 = 0.10E-07 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.99E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.98E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.79E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.73E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.43E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.333 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.61E-05 scf iteration 3: dr2 = 0.77E-06 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.18E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.63E-11 0.00000 0.00000 Written scrcoul for iq = 178 iq = 179 Screened Coulomb: q = 0.833 0.500 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.47064 0.00308 Screened Coulomb: q = 0.833 0.500 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.34E-01 scf iteration 3: dr2 = 0.18E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.21E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.24E-03 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.71E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.85E-04 scf iteration 3: dr2 = 0.13E-03 scf iteration 4: dr2 = 0.64E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.34E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.81E-08 scf iteration 6: dr2 = 0.81E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.62E-04 scf iteration 2: dr2 = 0.25E-04 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.48E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.95E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.500 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.85E-04 scf iteration 3: dr2 = 0.26E-04 scf iteration 4: dr2 = 0.72E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.87E-10 0.00000 0.00000 Written scrcoul for iq = 179 iq = 180 Screened Coulomb: q = 1.000 0.667 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.43E-02 scf iteration 3: dr2 = 0.25E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.83E-08 scf iteration 6: dr2 = 0.68E-10 0.49868 0.00304 Screened Coulomb: q = 1.000 0.667 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-01 scf iteration 2: dr2 = 0.69E-01 scf iteration 3: dr2 = 0.63E-06 scf iteration 4: dr2 = 0.82E-08 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.22E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.38E-06 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.96E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.81E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.71E-10 0.00000 0.00000 Screened Coulomb: q = 1.000 0.667 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.22E-06 scf iteration 5: dr2 = 0.34E-08 scf iteration 6: dr2 = 0.37E-10 0.00000 0.00000 Written scrcoul for iq = 180 iq = 181 Screened Coulomb: q = -0.833 0.833 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.13E+00 scf iteration 3: dr2 = 0.10E-02 scf iteration 4: dr2 = 0.25E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.42E-10 0.54682 0.00255 Screened Coulomb: q = -0.833 0.833 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.46E-03 scf iteration 3: dr2 = 0.24E-03 scf iteration 4: dr2 = 0.48E-06 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.55E-10 0.00000 0.00000 Screened Coulomb: q = -0.833 0.833 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.35E-03 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.39E-06 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.37E-09 scf iteration 7: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = -0.833 0.833 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.35E-03 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.39E-06 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.37E-09 scf iteration 7: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = -0.833 0.833 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.35E-03 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.38E-06 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.37E-09 scf iteration 7: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = -0.833 0.833 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.46E-03 scf iteration 3: dr2 = 0.24E-03 scf iteration 4: dr2 = 0.48E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.54E-10 0.00000 0.00000 Screened Coulomb: q = -0.833 0.833 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-02 scf iteration 2: dr2 = 0.34E-01 scf iteration 3: dr2 = 0.12E-04 scf iteration 4: dr2 = 0.24E-05 scf iteration 5: dr2 = 0.43E-07 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.42E-10 0.00000 0.00000 Written scrcoul for iq = 181 iq = 182 Screened Coulomb: q = -0.667 1.000 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.43E-02 scf iteration 3: dr2 = 0.25E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.83E-08 scf iteration 6: dr2 = 0.68E-10 0.49867 0.00304 Screened Coulomb: q = -0.667 1.000 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = -0.667 1.000 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.22E-06 scf iteration 5: dr2 = 0.34E-08 scf iteration 6: dr2 = 0.38E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 1.000 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.82E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 1.000 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.83E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 1.000 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.72E-05 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.69E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = -0.667 1.000 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.22E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.39E-06 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.96E-10 0.00000 0.00000 Written scrcoul for iq = 182 iq = 183 Screened Coulomb: q = -0.500 1.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.77E-11 0.48158 0.00319 Screened Coulomb: q = -0.500 1.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 1.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.27E-03 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.57E-08 scf iteration 6: dr2 = 0.43E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 1.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 1.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 1.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 1.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.73E-04 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Written scrcoul for iq = 183 iq = 184 Screened Coulomb: q = -0.333 1.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.93E-11 0.49763 0.00316 Screened Coulomb: q = -0.333 1.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.33E-03 scf iteration 2: dr2 = 0.16E-03 scf iteration 3: dr2 = 0.79E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.77E-08 scf iteration 6: dr2 = 0.66E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 1.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.76E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.77E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-04 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.12E-07 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Written scrcoul for iq = 184 iq = 185 Screened Coulomb: q = -0.167 1.500 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-03 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.16E-03 scf iteration 4: dr2 = 0.51E-07 scf iteration 5: dr2 = 0.49E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.77E-11 0.53441 0.00299 Screened Coulomb: q = -0.167 1.500 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.500 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.47E-03 scf iteration 2: dr2 = 0.60E-03 scf iteration 3: dr2 = 0.50E-04 scf iteration 4: dr2 = 0.81E-07 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.500 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 1.500 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.43E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 1.500 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.85E-07 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.500 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.24E-03 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.38E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Written scrcoul for iq = 185 iq = 186 Screened Coulomb: q = 0.000 1.667 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.39E-03 scf iteration 2: dr2 = 0.29E-05 scf iteration 3: dr2 = 0.79E-07 scf iteration 4: dr2 = 0.73E-08 scf iteration 5: dr2 = 0.27E-07 scf iteration 6: dr2 = 0.79E-10 0.58075 0.00271 Screened Coulomb: q = 0.000 1.667 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-03 scf iteration 2: dr2 = 0.42E-02 scf iteration 3: dr2 = 0.37E-04 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.11E-07 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.667 0.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.42E-02 scf iteration 3: dr2 = 0.36E-04 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.11E-07 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.667 0.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.63E-03 scf iteration 2: dr2 = 0.58E-02 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.18E-06 scf iteration 5: dr2 = 0.90E-08 scf iteration 6: dr2 = 0.22E-09 scf iteration 7: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.667 0.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.63E-03 scf iteration 2: dr2 = 0.58E-02 scf iteration 3: dr2 = 0.58E-05 scf iteration 4: dr2 = 0.18E-06 scf iteration 5: dr2 = 0.91E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.667 0.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.42E-02 scf iteration 3: dr2 = 0.36E-04 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.11E-07 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.667 0.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.63E-03 scf iteration 2: dr2 = 0.58E-02 scf iteration 3: dr2 = 0.58E-05 scf iteration 4: dr2 = 0.18E-06 scf iteration 5: dr2 = 0.91E-08 scf iteration 6: dr2 = 0.22E-09 scf iteration 7: dr2 = 0.25E-10 0.00000 0.00000 Written scrcoul for iq = 186 iq = 187 Screened Coulomb: q = -0.667 0.667 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.43E-02 scf iteration 3: dr2 = 0.25E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.83E-08 scf iteration 6: dr2 = 0.68E-10 0.49867 0.00304 Screened Coulomb: q = -0.667 0.667 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.23E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.82E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.22E-06 scf iteration 5: dr2 = 0.34E-08 scf iteration 6: dr2 = 0.38E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.82E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.71E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-03 scf iteration 2: dr2 = 0.63E-04 scf iteration 3: dr2 = 0.11E-03 scf iteration 4: dr2 = 0.52E-07 scf iteration 5: dr2 = 0.90E-09 scf iteration 6: dr2 = 0.58E-10 0.00000 0.00000 Screened Coulomb: q = -0.667 0.667 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.22E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.39E-06 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.96E-10 0.00000 0.00000 Written scrcoul for iq = 187 iq = 188 Screened Coulomb: q = -0.500 0.833 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.47062 0.00309 Screened Coulomb: q = -0.500 0.833 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.85E-04 scf iteration 3: dr2 = 0.13E-03 scf iteration 4: dr2 = 0.64E-07 scf iteration 5: dr2 = 0.13E-08 scf iteration 6: dr2 = 0.34E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.86E-04 scf iteration 3: dr2 = 0.26E-04 scf iteration 4: dr2 = 0.70E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.88E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.86E-04 scf iteration 3: dr2 = 0.26E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.62E-04 scf iteration 2: dr2 = 0.25E-04 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.49E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.96E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.24E-03 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.71E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.833 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.34E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.27E-06 scf iteration 5: dr2 = 0.81E-08 scf iteration 6: dr2 = 0.80E-10 0.00000 0.00000 Written scrcoul for iq = 188 iq = 189 Screened Coulomb: q = -0.333 1.000 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44290 0.00333 Screened Coulomb: q = -0.333 1.000 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.61E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.92E-05 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.41E-08 scf iteration 6: dr2 = 0.71E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.61E-05 scf iteration 3: dr2 = 0.78E-06 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.64E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.93E-05 scf iteration 3: dr2 = 0.72E-06 scf iteration 4: dr2 = 0.31E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 1.000 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.97E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.79E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.73E-11 0.00000 0.00000 Written scrcoul for iq = 189 iq = 190 Screened Coulomb: q = -0.167 1.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44840 0.00336 Screened Coulomb: q = -0.167 1.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.38E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.43E-09 scf iteration 6: dr2 = 0.27E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.52E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.66E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-03 scf iteration 2: dr2 = 0.43E-04 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.87E-07 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.66E-09 scf iteration 7: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 1.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Written scrcoul for iq = 190 iq = 191 Screened Coulomb: q = 0.000 1.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-03 scf iteration 2: dr2 = 0.30E-04 scf iteration 3: dr2 = 0.33E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.34E-09 scf iteration 6: dr2 = 0.47E-11 0.48375 0.00326 Screened Coulomb: q = 0.000 1.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.42E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.45E-03 scf iteration 2: dr2 = 0.18E-03 scf iteration 3: dr2 = 0.29E-04 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.86E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-04 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.37E-08 scf iteration 6: dr2 = 0.80E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.31E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.45E-03 scf iteration 2: dr2 = 0.18E-03 scf iteration 3: dr2 = 0.29E-04 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.86E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 1.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.31E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Written scrcoul for iq = 191 iq = 192 Screened Coulomb: q = 0.167 1.500 0.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-03 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.16E-03 scf iteration 4: dr2 = 0.51E-07 scf iteration 5: dr2 = 0.49E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.77E-11 0.53441 0.00299 Screened Coulomb: q = 0.167 1.500 0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 0.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 0.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-04 scf iteration 2: dr2 = 0.17E-03 scf iteration 3: dr2 = 0.54E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.17E-09 scf iteration 7: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 0.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.24E-03 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.38E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 0.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.47E-03 scf iteration 2: dr2 = 0.60E-03 scf iteration 3: dr2 = 0.50E-04 scf iteration 4: dr2 = 0.81E-07 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.500 0.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.43E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Written scrcoul for iq = 192 iq = 193 Screened Coulomb: q = -0.500 0.500 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.77E-11 0.48157 0.00319 Screened Coulomb: q = -0.500 0.500 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.27E-03 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.57E-08 scf iteration 6: dr2 = 0.43E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.84E-05 scf iteration 4: dr2 = 0.36E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.82E-10 0.00000 0.00000 Screened Coulomb: q = -0.500 0.500 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.73E-04 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Written scrcoul for iq = 193 iq = 194 Screened Coulomb: q = -0.333 0.667 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44290 0.00333 Screened Coulomb: q = -0.333 0.667 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.23E-04 scf iteration 3: dr2 = 0.27E-06 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.61E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.57E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.61E-05 scf iteration 3: dr2 = 0.78E-06 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.64E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.92E-05 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.41E-08 scf iteration 6: dr2 = 0.71E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.10E-07 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.99E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.667 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.97E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.79E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.73E-11 0.00000 0.00000 Written scrcoul for iq = 194 iq = 195 Screened Coulomb: q = -0.167 0.833 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.32E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.78E-10 0.42518 0.00323 Screened Coulomb: q = -0.167 0.833 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.14E-03 scf iteration 3: dr2 = 0.36E-05 scf iteration 4: dr2 = 0.25E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.56E-05 scf iteration 4: dr2 = 0.10E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.56E-05 scf iteration 4: dr2 = 0.10E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.57E-05 scf iteration 3: dr2 = 0.55E-06 scf iteration 4: dr2 = 0.43E-07 scf iteration 5: dr2 = 0.67E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.59E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.20E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.63E-06 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.17E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.833 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.31E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.36E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Written scrcoul for iq = 195 Green's function done only by proc 1 for now Green's function: ik0 = 1 iq = 1 iq = 2 iq = 3 FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed 7 0 3 0 1 0 6 0 0 0 4 0 2 0 Program GWHS v.0.4.8 starts ... Today is 10Jun2009 at 5:13:47 Parallel version (MPI) Number of processors in use: 8 K-points division: npool = 8 ------------------------------------------------------------------- Parameters for this run ------------------------------------------------------------------- ngmx = 19683 ngm = 411 ngm0 = 51 nr1 = 12 nr2 = 12 nr3 = 12 nr = 1728 ngms = 51 nr1s = 5 nr2s = 5 nr3s = 5 nrs = 125 Coulomb: max n. of PW perturbations per pool = 7 ------------------------------------------------------------------- Uniform q-point grid for the screened Coulomb interaction q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ), wq = 0.0046296 q( 2 ) = ( 0.1666667 0.1666667 -0.1666667 ), wq = 0.0046296 q( 3 ) = ( 0.3333333 0.3333333 -0.3333333 ), wq = 0.0046296 q( 4 ) = ( 0.5000000 0.5000000 -0.5000000 ), wq = 0.0046296 q( 5 ) = ( 0.6666667 0.6666667 -0.6666667 ), wq = 0.0046296 q( 6 ) = ( 0.8333333 0.8333333 -0.8333333 ), wq = 0.0046296 q( 7 ) = ( 0.1666667 -0.1666667 0.1666667 ), wq = 0.0046296 q( 8 ) = ( 0.3333333 0.0000000 0.0000000 ), wq = 0.0046296 q( 9 ) = ( 0.5000000 0.1666667 -0.1666667 ), wq = 0.0046296 q( 10 ) = ( 0.6666667 0.3333333 -0.3333333 ), wq = 0.0046296 q( 11 ) = ( 0.8333333 0.5000000 -0.5000000 ), wq = 0.0046296 q( 12 ) = ( 1.0000000 0.6666667 -0.6666667 ), wq = 0.0046296 q( 13 ) = ( 0.3333333 -0.3333333 0.3333333 ), wq = 0.0046296 q( 14 ) = ( 0.5000000 -0.1666667 0.1666667 ), wq = 0.0046296 q( 15 ) = ( 0.6666667 0.0000000 0.0000000 ), wq = 0.0046296 q( 16 ) = ( 0.8333333 0.1666667 -0.1666667 ), wq = 0.0046296 q( 17 ) = ( 1.0000000 0.3333333 -0.3333333 ), wq = 0.0046296 q( 18 ) = ( 1.1666667 0.5000000 -0.5000000 ), wq = 0.0046296 q( 19 ) = ( 0.5000000 -0.5000000 0.5000000 ), wq = 0.0046296 q( 20 ) = ( 0.6666667 -0.3333333 0.3333333 ), wq = 0.0046296 q( 21 ) = ( 0.8333333 -0.1666667 0.1666667 ), wq = 0.0046296 q( 22 ) = ( 1.0000000 0.0000000 0.0000000 ), wq = 0.0046296 q( 23 ) = ( 1.1666667 0.1666667 -0.1666667 ), wq = 0.0046296 q( 24 ) = ( 1.3333333 0.3333333 -0.3333333 ), wq = 0.0046296 q( 25 ) = ( 0.6666667 -0.6666667 0.6666667 ), wq = 0.0046296 q( 26 ) = ( 0.8333333 -0.5000000 0.5000000 ), wq = 0.0046296 q( 27 ) = ( 1.0000000 -0.3333333 0.3333333 ), wq = 0.0046296 q( 28 ) = ( 1.1666667 -0.1666667 0.1666667 ), wq = 0.0046296 q( 29 ) = ( 1.3333333 0.0000000 0.0000000 ), wq = 0.0046296 q( 30 ) = ( 1.5000000 0.1666667 -0.1666667 ), wq = 0.0046296 q( 31 ) = ( 0.8333333 -0.8333333 0.8333333 ), wq = 0.0046296 q( 32 ) = ( 1.0000000 -0.6666667 0.6666667 ), wq = 0.0046296 q( 33 ) = ( 1.1666667 -0.5000000 0.5000000 ), wq = 0.0046296 q( 34 ) = ( 1.3333333 -0.3333333 0.3333333 ), wq = 0.0046296 q( 35 ) = ( 1.5000000 -0.1666667 0.1666667 ), wq = 0.0046296 q( 36 ) = ( 1.6666667 0.0000000 0.0000000 ), wq = 0.0046296 q( 37 ) = ( -0.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 38 ) = ( 0.0000000 0.3333333 0.0000000 ), wq = 0.0046296 q( 39 ) = ( 0.1666667 0.5000000 -0.1666667 ), wq = 0.0046296 q( 40 ) = ( 0.3333333 0.6666667 -0.3333333 ), wq = 0.0046296 q( 41 ) = ( 0.5000000 0.8333333 -0.5000000 ), wq = 0.0046296 q( 42 ) = ( 0.6666667 1.0000000 -0.6666667 ), wq = 0.0046296 q( 43 ) = ( 0.0000000 0.0000000 0.3333333 ), wq = 0.0046296 q( 44 ) = ( 0.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 45 ) = ( 0.3333333 0.3333333 0.0000000 ), wq = 0.0046296 q( 46 ) = ( 0.5000000 0.5000000 -0.1666667 ), wq = 0.0046296 q( 47 ) = ( 0.6666667 0.6666667 -0.3333333 ), wq = 0.0046296 q( 48 ) = ( 0.8333333 0.8333333 -0.5000000 ), wq = 0.0046296 q( 49 ) = ( 0.1666667 -0.1666667 0.5000000 ), wq = 0.0046296 q( 50 ) = ( 0.3333333 0.0000000 0.3333333 ), wq = 0.0046296 q( 51 ) = ( 0.5000000 0.1666667 0.1666667 ), wq = 0.0046296 q( 52 ) = ( 0.6666667 0.3333333 0.0000000 ), wq = 0.0046296 q( 53 ) = ( 0.8333333 0.5000000 -0.1666667 ), wq = 0.0046296 q( 54 ) = ( 1.0000000 0.6666667 -0.3333333 ), wq = 0.0046296 q( 55 ) = ( 0.3333333 -0.3333333 0.6666667 ), wq = 0.0046296 q( 56 ) = ( 0.5000000 -0.1666667 0.5000000 ), wq = 0.0046296 q( 57 ) = ( 0.6666667 0.0000000 0.3333333 ), wq = 0.0046296 q( 58 ) = ( 0.8333333 0.1666667 0.1666667 ), wq = 0.0046296 q( 59 ) = ( 1.0000000 0.3333333 0.0000000 ), wq = 0.0046296 q( 60 ) = ( 1.1666667 0.5000000 -0.1666667 ), wq = 0.0046296 q( 61 ) = ( 0.5000000 -0.5000000 0.8333333 ), wq = 0.0046296 q( 62 ) = ( 0.6666667 -0.3333333 0.6666667 ), wq = 0.0046296 q( 63 ) = ( 0.8333333 -0.1666667 0.5000000 ), wq = 0.0046296 q( 64 ) = ( 1.0000000 0.0000000 0.3333333 ), wq = 0.0046296 q( 65 ) = ( 1.1666667 0.1666667 0.1666667 ), wq = 0.0046296 q( 66 ) = ( 1.3333333 0.3333333 0.0000000 ), wq = 0.0046296 q( 67 ) = ( 0.6666667 -0.6666667 1.0000000 ), wq = 0.0046296 q( 68 ) = ( 0.8333333 -0.5000000 0.8333333 ), wq = 0.0046296 q( 69 ) = ( 1.0000000 -0.3333333 0.6666667 ), wq = 0.0046296 q( 70 ) = ( 1.1666667 -0.1666667 0.5000000 ), wq = 0.0046296 q( 71 ) = ( 1.3333333 0.0000000 0.3333333 ), wq = 0.0046296 q( 72 ) = ( 1.5000000 0.1666667 0.1666667 ), wq = 0.0046296 q( 73 ) = ( -0.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q( 74 ) = ( -0.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q( 75 ) = ( 0.0000000 0.6666667 0.0000000 ), wq = 0.0046296 q( 76 ) = ( 0.1666667 0.8333333 -0.1666667 ), wq = 0.0046296 q( 77 ) = ( 0.3333333 1.0000000 -0.3333333 ), wq = 0.0046296 q( 78 ) = ( 0.5000000 1.1666667 -0.5000000 ), wq = 0.0046296 q( 79 ) = ( -0.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q( 80 ) = ( 0.0000000 0.3333333 0.3333333 ), wq = 0.0046296 q( 81 ) = ( 0.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q( 82 ) = ( 0.3333333 0.6666667 0.0000000 ), wq = 0.0046296 q( 83 ) = ( 0.5000000 0.8333333 -0.1666667 ), wq = 0.0046296 q( 84 ) = ( 0.6666667 1.0000000 -0.3333333 ), wq = 0.0046296 q( 85 ) = ( 0.0000000 0.0000000 0.6666667 ), wq = 0.0046296 q( 86 ) = ( 0.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q( 87 ) = ( 0.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q( 88 ) = ( 0.5000000 0.5000000 0.1666667 ), wq = 0.0046296 q( 89 ) = ( 0.6666667 0.6666667 0.0000000 ), wq = 0.0046296 q( 90 ) = ( 0.8333333 0.8333333 -0.1666667 ), wq = 0.0046296 q( 91 ) = ( 0.1666667 -0.1666667 0.8333333 ), wq = 0.0046296 q( 92 ) = ( 0.3333333 0.0000000 0.6666667 ), wq = 0.0046296 q( 93 ) = ( 0.5000000 0.1666667 0.5000000 ), wq = 0.0046296 q( 94 ) = ( 0.6666667 0.3333333 0.3333333 ), wq = 0.0046296 q( 95 ) = ( 0.8333333 0.5000000 0.1666667 ), wq = 0.0046296 q( 96 ) = ( 1.0000000 0.6666667 0.0000000 ), wq = 0.0046296 q( 97 ) = ( 0.3333333 -0.3333333 1.0000000 ), wq = 0.0046296 q( 98 ) = ( 0.5000000 -0.1666667 0.8333333 ), wq = 0.0046296 q( 99 ) = ( 0.6666667 0.0000000 0.6666667 ), wq = 0.0046296 q(100 ) = ( 0.8333333 0.1666667 0.5000000 ), wq = 0.0046296 q(101 ) = ( 1.0000000 0.3333333 0.3333333 ), wq = 0.0046296 q(102 ) = ( 1.1666667 0.5000000 0.1666667 ), wq = 0.0046296 q(103 ) = ( 0.5000000 -0.5000000 1.1666667 ), wq = 0.0046296 q(104 ) = ( 0.6666667 -0.3333333 1.0000000 ), wq = 0.0046296 q(105 ) = ( 0.8333333 -0.1666667 0.8333333 ), wq = 0.0046296 q(106 ) = ( 1.0000000 0.0000000 0.6666667 ), wq = 0.0046296 q(107 ) = ( 1.1666667 0.1666667 0.5000000 ), wq = 0.0046296 q(108 ) = ( 1.3333333 0.3333333 0.3333333 ), wq = 0.0046296 q(109 ) = ( -0.5000000 0.5000000 0.5000000 ), wq = 0.0046296 q(110 ) = ( -0.3333333 0.6666667 0.3333333 ), wq = 0.0046296 q(111 ) = ( -0.1666667 0.8333333 0.1666667 ), wq = 0.0046296 q(112 ) = ( 0.0000000 1.0000000 0.0000000 ), wq = 0.0046296 q(113 ) = ( 0.1666667 1.1666667 -0.1666667 ), wq = 0.0046296 q(114 ) = ( 0.3333333 1.3333333 -0.3333333 ), wq = 0.0046296 q(115 ) = ( -0.3333333 0.3333333 0.6666667 ), wq = 0.0046296 q(116 ) = ( -0.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(117 ) = ( 0.0000000 0.6666667 0.3333333 ), wq = 0.0046296 q(118 ) = ( 0.1666667 0.8333333 0.1666667 ), wq = 0.0046296 q(119 ) = ( 0.3333333 1.0000000 0.0000000 ), wq = 0.0046296 q(120 ) = ( 0.5000000 1.1666667 -0.1666667 ), wq = 0.0046296 q(121 ) = ( -0.1666667 0.1666667 0.8333333 ), wq = 0.0046296 q(122 ) = ( 0.0000000 0.3333333 0.6666667 ), wq = 0.0046296 q(123 ) = ( 0.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(124 ) = ( 0.3333333 0.6666667 0.3333333 ), wq = 0.0046296 q(125 ) = ( 0.5000000 0.8333333 0.1666667 ), wq = 0.0046296 q(126 ) = ( 0.6666667 1.0000000 0.0000000 ), wq = 0.0046296 q(127 ) = ( 0.0000000 0.0000000 1.0000000 ), wq = 0.0046296 q(128 ) = ( 0.1666667 0.1666667 0.8333333 ), wq = 0.0046296 q(129 ) = ( 0.3333333 0.3333333 0.6666667 ), wq = 0.0046296 q(130 ) = ( 0.5000000 0.5000000 0.5000000 ), wq = 0.0046296 q(131 ) = ( 0.6666667 0.6666667 0.3333333 ), wq = 0.0046296 q(132 ) = ( 0.8333333 0.8333333 0.1666667 ), wq = 0.0046296 q(133 ) = ( 0.1666667 -0.1666667 1.1666667 ), wq = 0.0046296 q(134 ) = ( 0.3333333 0.0000000 1.0000000 ), wq = 0.0046296 q(135 ) = ( 0.5000000 0.1666667 0.8333333 ), wq = 0.0046296 q(136 ) = ( 0.6666667 0.3333333 0.6666667 ), wq = 0.0046296 q(137 ) = ( 0.8333333 0.5000000 0.5000000 ), wq = 0.0046296 q(138 ) = ( 1.0000000 0.6666667 0.3333333 ), wq = 0.0046296 q(139 ) = ( 0.3333333 -0.3333333 1.3333333 ), wq = 0.0046296 q(140 ) = ( 0.5000000 -0.1666667 1.1666667 ), wq = 0.0046296 q(141 ) = ( 0.6666667 0.0000000 1.0000000 ), wq = 0.0046296 q(142 ) = ( 0.8333333 0.1666667 0.8333333 ), wq = 0.0046296 q(143 ) = ( 1.0000000 0.3333333 0.6666667 ), wq = 0.0046296 q(144 ) = ( 1.1666667 0.5000000 0.5000000 ), wq = 0.0046296 q(145 ) = ( -0.6666667 0.6666667 0.6666667 ), wq = 0.0046296 q(146 ) = ( -0.5000000 0.8333333 0.5000000 ), wq = 0.0046296 q(147 ) = ( -0.3333333 1.0000000 0.3333333 ), wq = 0.0046296 q(148 ) = ( -0.1666667 1.1666667 0.1666667 ), wq = 0.0046296 q(149 ) = ( 0.0000000 1.3333333 0.0000000 ), wq = 0.0046296 q(150 ) = ( 0.1666667 1.5000000 -0.1666667 ), wq = 0.0046296 q(151 ) = ( -0.5000000 0.5000000 0.8333333 ), wq = 0.0046296 q(152 ) = ( -0.3333333 0.6666667 0.6666667 ), wq = 0.0046296 q(153 ) = ( -0.1666667 0.8333333 0.5000000 ), wq = 0.0046296 q(154 ) = ( 0.0000000 1.0000000 0.3333333 ), wq = 0.0046296 q(155 ) = ( 0.1666667 1.1666667 0.1666667 ), wq = 0.0046296 q(156 ) = ( 0.3333333 1.3333333 0.0000000 ), wq = 0.0046296 q(157 ) = ( -0.3333333 0.3333333 1.0000000 ), wq = 0.0046296 q(158 ) = ( -0.1666667 0.5000000 0.8333333 ), wq = 0.0046296 q(159 ) = ( 0.0000000 0.6666667 0.6666667 ), wq = 0.0046296 q(160 ) = ( 0.1666667 0.8333333 0.5000000 ), wq = 0.0046296 q(161 ) = ( 0.3333333 1.0000000 0.3333333 ), wq = 0.0046296 q(162 ) = ( 0.5000000 1.1666667 0.1666667 ), wq = 0.0046296 q(163 ) = ( -0.1666667 0.1666667 1.1666667 ), wq = 0.0046296 q(164 ) = ( 0.0000000 0.3333333 1.0000000 ), wq = 0.0046296 q(165 ) = ( 0.1666667 0.5000000 0.8333333 ), wq = 0.0046296 q(166 ) = ( 0.3333333 0.6666667 0.6666667 ), wq = 0.0046296 q(167 ) = ( 0.5000000 0.8333333 0.5000000 ), wq = 0.0046296 q(168 ) = ( 0.6666667 1.0000000 0.3333333 ), wq = 0.0046296 q(169 ) = ( 0.0000000 0.0000000 1.3333333 ), wq = 0.0046296 q(170 ) = ( 0.1666667 0.1666667 1.1666667 ), wq = 0.0046296 q(171 ) = ( 0.3333333 0.3333333 1.0000000 ), wq = 0.0046296 q(172 ) = ( 0.5000000 0.5000000 0.8333333 ), wq = 0.0046296 q(173 ) = ( 0.6666667 0.6666667 0.6666667 ), wq = 0.0046296 q(174 ) = ( 0.8333333 0.8333333 0.5000000 ), wq = 0.0046296 q(175 ) = ( 0.1666667 -0.1666667 1.5000000 ), wq = 0.0046296 q(176 ) = ( 0.3333333 0.0000000 1.3333333 ), wq = 0.0046296 q(177 ) = ( 0.5000000 0.1666667 1.1666667 ), wq = 0.0046296 q(178 ) = ( 0.6666667 0.3333333 1.0000000 ), wq = 0.0046296 q(179 ) = ( 0.8333333 0.5000000 0.8333333 ), wq = 0.0046296 q(180 ) = ( 1.0000000 0.6666667 0.6666667 ), wq = 0.0046296 q(181 ) = ( -0.8333333 0.8333333 0.8333333 ), wq = 0.0046296 q(182 ) = ( -0.6666667 1.0000000 0.6666667 ), wq = 0.0046296 q(183 ) = ( -0.5000000 1.1666667 0.5000000 ), wq = 0.0046296 q(184 ) = ( -0.3333333 1.3333333 0.3333333 ), wq = 0.0046296 q(185 ) = ( -0.1666667 1.5000000 0.1666667 ), wq = 0.0046296 q(186 ) = ( 0.0000000 1.6666667 0.0000000 ), wq = 0.0046296 q(187 ) = ( -0.6666667 0.6666667 1.0000000 ), wq = 0.0046296 q(188 ) = ( -0.5000000 0.8333333 0.8333333 ), wq = 0.0046296 q(189 ) = ( -0.3333333 1.0000000 0.6666667 ), wq = 0.0046296 q(190 ) = ( -0.1666667 1.1666667 0.5000000 ), wq = 0.0046296 q(191 ) = ( 0.0000000 1.3333333 0.3333333 ), wq = 0.0046296 q(192 ) = ( 0.1666667 1.5000000 0.1666667 ), wq = 0.0046296 q(193 ) = ( -0.5000000 0.5000000 1.1666667 ), wq = 0.0046296 q(194 ) = ( -0.3333333 0.6666667 1.0000000 ), wq = 0.0046296 q(195 ) = ( -0.1666667 0.8333333 0.8333333 ), wq = 0.0046296 q(196 ) = ( 0.0000000 1.0000000 0.6666667 ), wq = 0.0046296 q(197 ) = ( 0.1666667 1.1666667 0.5000000 ), wq = 0.0046296 q(198 ) = ( 0.3333333 1.3333333 0.3333333 ), wq = 0.0046296 q(199 ) = ( -0.3333333 0.3333333 1.3333333 ), wq = 0.0046296 q(200 ) = ( -0.1666667 0.5000000 1.1666667 ), wq = 0.0046296 q(201 ) = ( 0.0000000 0.6666667 1.0000000 ), wq = 0.0046296 q(202 ) = ( 0.1666667 0.8333333 0.8333333 ), wq = 0.0046296 q(203 ) = ( 0.3333333 1.0000000 0.6666667 ), wq = 0.0046296 q(204 ) = ( 0.5000000 1.1666667 0.5000000 ), wq = 0.0046296 q(205 ) = ( -0.1666667 0.1666667 1.5000000 ), wq = 0.0046296 q(206 ) = ( 0.0000000 0.3333333 1.3333333 ), wq = 0.0046296 q(207 ) = ( 0.1666667 0.5000000 1.1666667 ), wq = 0.0046296 q(208 ) = ( 0.3333333 0.6666667 1.0000000 ), wq = 0.0046296 q(209 ) = ( 0.5000000 0.8333333 0.8333333 ), wq = 0.0046296 q(210 ) = ( 0.6666667 1.0000000 0.6666667 ), wq = 0.0046296 q(211 ) = ( 0.0000000 0.0000000 1.6666667 ), wq = 0.0046296 q(212 ) = ( 0.1666667 0.1666667 1.5000000 ), wq = 0.0046296 q(213 ) = ( 0.3333333 0.3333333 1.3333333 ), wq = 0.0046296 q(214 ) = ( 0.5000000 0.5000000 1.1666667 ), wq = 0.0046296 q(215 ) = ( 0.6666667 0.6666667 1.0000000 ), wq = 0.0046296 q(216 ) = ( 0.8333333 0.8333333 0.8333333 ), wq = 0.0046296 ------------------------------------------------------------------- ------------------------------------------------------------------- Occupied eigenvalues (eV) ------------------------------------------------------------------- k( 1 ) -2.155 10.462 10.462 10.462 k( 2 ) -1.786 7.946 10.012 10.012 k( 3 ) -0.746 4.801 9.426 9.426 k( 4 ) 0.223 3.093 9.208 9.208 k( 5 ) -0.746 4.801 9.426 9.426 k( 6 ) -1.786 7.946 10.012 10.012 k( 7 ) -1.786 7.946 10.012 10.012 k( 8 ) -1.660 8.275 9.244 9.244 k( 9 ) -0.823 5.727 8.386 8.647 k( 10 ) 0.394 3.452 7.547 8.604 k( 11 ) 0.002 4.075 7.268 9.111 k( 12 ) -1.183 6.490 7.963 9.885 k( 13 ) -0.746 4.801 9.426 9.426 k( 14 ) -0.823 5.727 8.386 8.647 k( 15 ) -0.199 5.085 7.926 7.926 k( 16 ) 1.001 3.439 6.662 7.775 k( 17 ) 1.194 3.231 5.852 8.246 k( 18 ) 0.002 4.075 7.268 9.111 k( 19 ) 0.223 3.093 9.208 9.208 k( 20 ) 0.394 3.452 7.547 8.604 k( 21 ) 1.001 3.439 6.662 7.775 k( 22 ) 2.126 2.126 7.455 7.455 k( 23 ) 1.001 3.439 6.662 7.775 k( 24 ) 0.394 3.452 7.547 8.604 k( 25 ) -0.746 4.801 9.426 9.426 k( 26 ) 0.002 4.075 7.268 9.111 k( 27 ) 1.194 3.231 5.852 8.246 k( 28 ) 1.001 3.439 6.662 7.775 k( 29 ) -0.199 5.085 7.926 7.926 k( 30 ) -0.823 5.727 8.386 8.647 k( 31 ) -1.786 7.946 10.012 10.012 k( 32 ) -1.183 6.490 7.963 9.885 k( 33 ) 0.002 4.075 7.268 9.111 k( 34 ) 0.394 3.452 7.547 8.604 k( 35 ) -0.823 5.727 8.386 8.647 k( 36 ) -1.660 8.275 9.244 9.244 k( 37 ) -1.786 7.946 10.012 10.012 k( 38 ) -1.660 8.275 9.244 9.244 k( 39 ) -0.823 5.727 8.386 8.647 k( 40 ) 0.394 3.452 7.547 8.604 k( 41 ) 0.002 4.075 7.268 9.111 k( 42 ) -1.183 6.490 7.963 9.885 k( 43 ) -1.660 8.275 9.244 9.244 k( 44 ) -1.786 7.946 10.012 10.012 k( 45 ) -1.183 6.490 7.963 9.885 k( 46 ) 0.002 4.075 7.268 9.111 k( 47 ) 0.394 3.452 7.547 8.604 k( 48 ) -0.823 5.727 8.386 8.647 k( 49 ) -0.823 5.727 8.386 8.647 k( 50 ) -1.183 6.490 7.963 9.885 k( 51 ) -0.823 5.727 8.386 8.647 k( 52 ) 0.195 4.418 6.731 8.069 k( 53 ) 1.203 3.164 6.263 7.578 k( 54 ) 0.195 4.418 6.731 8.069 k( 55 ) 0.394 3.452 7.547 8.604 k( 56 ) 0.002 4.075 7.268 9.111 k( 57 ) 0.195 4.418 6.731 8.069 k( 58 ) 1.001 3.439 6.662 7.775 k( 59 ) 2.243 2.243 6.650 6.650 k( 60 ) 1.204 3.164 6.263 7.578 k( 61 ) 0.002 4.075 7.268 9.111 k( 62 ) 0.394 3.452 7.547 8.604 k( 63 ) 1.203 3.164 6.263 7.578 k( 64 ) 2.243 2.243 6.650 6.650 k( 65 ) 1.001 3.439 6.662 7.775 k( 66 ) 0.195 4.418 6.731 8.069 k( 67 ) -1.183 6.490 7.963 9.885 k( 68 ) -0.823 5.727 8.386 8.647 k( 69 ) 0.195 4.418 6.731 8.069 k( 70 ) 1.204 3.164 6.263 7.578 k( 71 ) 0.195 4.418 6.731 8.069 k( 72 ) -0.823 5.727 8.386 8.647 k( 73 ) -0.746 4.801 9.426 9.426 k( 74 ) -0.823 5.727 8.386 8.647 k( 75 ) -0.199 5.085 7.926 7.926 k( 76 ) 1.001 3.439 6.662 7.775 k( 77 ) 1.194 3.231 5.852 8.246 k( 78 ) 0.002 4.075 7.268 9.111 k( 79 ) -0.823 5.727 8.386 8.647 k( 80 ) -1.183 6.490 7.963 9.885 k( 81 ) -0.823 5.727 8.386 8.647 k( 82 ) 0.195 4.418 6.731 8.069 k( 83 ) 1.203 3.164 6.263 7.578 k( 84 ) 0.195 4.418 6.731 8.069 k( 85 ) -0.199 5.085 7.926 7.926 k( 86 ) -0.823 5.727 8.386 8.647 k( 87 ) -0.746 4.801 9.426 9.426 k( 88 ) 0.002 4.075 7.268 9.111 k( 89 ) 1.194 3.232 5.852 8.246 k( 90 ) 1.001 3.439 6.662 7.775 k( 91 ) 1.001 3.439 6.662 7.775 k( 92 ) 0.195 4.418 6.731 8.069 k( 93 ) 0.002 4.075 7.268 9.111 k( 94 ) 0.394 3.452 7.547 8.604 k( 95 ) 1.203 3.164 6.263 7.578 k( 96 ) 2.243 2.243 6.650 6.650 k( 97 ) 1.194 3.231 5.852 8.246 k( 98 ) 1.203 3.164 6.263 7.578 k( 99 ) 1.194 3.232 5.852 8.246 k(100 ) 1.203 3.164 6.263 7.578 k(101 ) 1.194 3.231 5.852 8.246 k(102 ) 1.204 3.164 6.263 7.578 k(103 ) 0.002 4.075 7.268 9.111 k(104 ) 0.195 4.418 6.731 8.069 k(105 ) 1.001 3.439 6.662 7.775 k(106 ) 2.243 2.243 6.650 6.650 k(107 ) 1.204 3.164 6.263 7.578 k(108 ) 0.394 3.452 7.547 8.604 k(109 ) 0.223 3.093 9.208 9.208 k(110 ) 0.394 3.452 7.547 8.604 k(111 ) 1.001 3.439 6.662 7.775 k(112 ) 2.126 2.126 7.455 7.455 k(113 ) 1.001 3.439 6.662 7.775 k(114 ) 0.394 3.452 7.547 8.604 k(115 ) 0.394 3.452 7.547 8.604 k(116 ) 0.002 4.075 7.268 9.111 k(117 ) 0.195 4.418 6.731 8.069 k(118 ) 1.001 3.439 6.662 7.775 k(119 ) 2.243 2.243 6.650 6.650 k(120 ) 1.204 3.164 6.263 7.578 k(121 ) 1.001 3.439 6.662 7.775 k(122 ) 0.195 4.418 6.731 8.069 k(123 ) 0.002 4.075 7.268 9.111 k(124 ) 0.394 3.452 7.547 8.604 k(125 ) 1.203 3.164 6.263 7.578 k(126 ) 2.243 2.243 6.650 6.650 k(127 ) 2.126 2.126 7.455 7.455 k(128 ) 1.001 3.439 6.662 7.775 k(129 ) 0.394 3.452 7.547 8.604 k(130 ) 0.223 3.093 9.208 9.208 k(131 ) 0.394 3.452 7.547 8.604 k(132 ) 1.001 3.439 6.662 7.775 k(133 ) 1.001 3.439 6.662 7.775 k(134 ) 2.243 2.243 6.650 6.650 k(135 ) 1.203 3.164 6.263 7.578 k(136 ) 0.394 3.452 7.547 8.604 k(137 ) 0.002 4.075 7.268 9.111 k(138 ) 0.195 4.418 6.731 8.069 k(139 ) 0.394 3.452 7.547 8.604 k(140 ) 1.204 3.164 6.263 7.578 k(141 ) 2.243 2.243 6.650 6.650 k(142 ) 1.001 3.439 6.662 7.775 k(143 ) 0.195 4.418 6.731 8.069 k(144 ) 0.002 4.075 7.268 9.111 k(145 ) -0.746 4.801 9.426 9.426 k(146 ) 0.002 4.075 7.268 9.111 k(147 ) 1.194 3.231 5.852 8.246 k(148 ) 1.001 3.439 6.662 7.775 k(149 ) -0.199 5.085 7.926 7.926 k(150 ) -0.823 5.727 8.386 8.647 k(151 ) 0.002 4.075 7.268 9.111 k(152 ) 0.394 3.452 7.547 8.604 k(153 ) 1.203 3.164 6.263 7.578 k(154 ) 2.243 2.243 6.650 6.650 k(155 ) 1.001 3.439 6.662 7.775 k(156 ) 0.195 4.418 6.731 8.069 k(157 ) 1.194 3.231 5.852 8.246 k(158 ) 1.203 3.164 6.263 7.578 k(159 ) 1.194 3.232 5.852 8.246 k(160 ) 1.203 3.164 6.263 7.578 k(161 ) 1.194 3.231 5.852 8.246 k(162 ) 1.204 3.164 6.263 7.578 k(163 ) 1.001 3.439 6.662 7.775 k(164 ) 2.243 2.243 6.650 6.650 k(165 ) 1.203 3.164 6.263 7.578 k(166 ) 0.394 3.452 7.547 8.604 k(167 ) 0.002 4.075 7.268 9.111 k(168 ) 0.195 4.418 6.731 8.069 k(169 ) -0.199 5.085 7.926 7.926 k(170 ) 1.001 3.439 6.662 7.775 k(171 ) 1.194 3.231 5.852 8.246 k(172 ) 0.002 4.075 7.268 9.111 k(173 ) -0.746 4.801 9.426 9.426 k(174 ) -0.823 5.727 8.386 8.647 k(175 ) -0.823 5.727 8.386 8.647 k(176 ) 0.195 4.418 6.731 8.069 k(177 ) 1.204 3.164 6.263 7.578 k(178 ) 0.195 4.418 6.731 8.069 k(179 ) -0.823 5.727 8.386 8.647 k(180 ) -1.183 6.490 7.963 9.885 k(181 ) -1.786 7.946 10.012 10.012 k(182 ) -1.183 6.490 7.963 9.885 k(183 ) 0.002 4.075 7.268 9.111 k(184 ) 0.394 3.452 7.547 8.604 k(185 ) -0.823 5.727 8.386 8.647 k(186 ) -1.660 8.275 9.244 9.244 k(187 ) -1.183 6.490 7.963 9.885 k(188 ) -0.823 5.727 8.386 8.647 k(189 ) 0.195 4.418 6.731 8.069 k(190 ) 1.204 3.164 6.263 7.578 k(191 ) 0.195 4.418 6.731 8.069 k(192 ) -0.823 5.727 8.386 8.647 k(193 ) 0.002 4.075 7.268 9.111 k(194 ) 0.195 4.418 6.731 8.069 k(195 ) 1.001 3.439 6.662 7.775 k(196 ) 2.243 2.243 6.650 6.650 k(197 ) 1.204 3.164 6.263 7.578 k(198 ) 0.394 3.452 7.547 8.604 k(199 ) 0.394 3.452 7.547 8.604 k(200 ) 1.204 3.164 6.263 7.578 k(201 ) 2.243 2.243 6.650 6.650 k(202 ) 1.001 3.439 6.662 7.775 k(203 ) 0.195 4.418 6.731 8.069 k(204 ) 0.002 4.075 7.268 9.111 k(205 ) -0.823 5.727 8.386 8.647 k(206 ) 0.195 4.418 6.731 8.069 k(207 ) 1.204 3.164 6.263 7.578 k(208 ) 0.195 4.418 6.731 8.069 k(209 ) -0.823 5.727 8.386 8.647 k(210 ) -1.183 6.490 7.963 9.885 k(211 ) -1.660 8.275 9.244 9.244 k(212 ) -0.823 5.727 8.386 8.647 k(213 ) 0.394 3.452 7.547 8.604 k(214 ) 0.002 4.075 7.268 9.111 k(215 ) -1.183 6.490 7.963 9.885 k(216 ) -1.786 7.946 10.012 10.012 ------------------------------------------------------------------- refold: notfound = 2642 out of 11097 Screened Coulomb interaction: iq = 196 Screened Coulomb: q = 0.000 1.000 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.54E-06 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.56E-11 0.42163 0.00340 Screened Coulomb: q = 0.000 1.000 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.76E-07 scf iteration 4: dr2 = 0.86E-08 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.15E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.57E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.96E-09 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.53E-09 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.15E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 1.000 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.53E-09 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Written scrcoul for iq = 196 iq = 197 Screened Coulomb: q = 0.167 1.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44840 0.00336 Screened Coulomb: q = 0.167 1.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-03 scf iteration 2: dr2 = 0.43E-04 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.66E-09 scf iteration 7: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.92E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.38E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.28E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 1.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.23E-10 0.00000 0.00000 Written scrcoul for iq = 197 iq = 198 Screened Coulomb: q = 0.333 1.333 0.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.93E-11 0.49763 0.00316 Screened Coulomb: q = 0.333 1.333 0.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.38E-04 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.79E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.68E-05 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.60E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-04 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.12E-07 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.33E-03 scf iteration 2: dr2 = 0.16E-03 scf iteration 3: dr2 = 0.79E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.77E-08 scf iteration 6: dr2 = 0.65E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.333 0.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.77E-11 0.00000 0.00000 Written scrcoul for iq = 198 iq = 199 Screened Coulomb: q = -0.333 0.333 1.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.93E-11 0.49763 0.00316 Screened Coulomb: q = -0.333 0.333 1.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.76E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.33E-03 scf iteration 2: dr2 = 0.16E-03 scf iteration 3: dr2 = 0.79E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.77E-08 scf iteration 6: dr2 = 0.66E-10 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.77E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.68E-05 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.65E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.60E-11 0.00000 0.00000 Screened Coulomb: q = -0.333 0.333 1.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-04 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.12E-07 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Written scrcoul for iq = 199 iq = 200 Screened Coulomb: q = -0.167 0.500 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44840 0.00336 Screened Coulomb: q = -0.167 0.500 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.24E-05 scf iteration 4: dr2 = 0.23E-07 scf iteration 5: dr2 = 0.66E-09 scf iteration 6: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.53E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.46E-09 scf iteration 6: dr2 = 0.66E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.30E-03 scf iteration 2: dr2 = 0.76E-04 scf iteration 3: dr2 = 0.38E-05 scf iteration 4: dr2 = 0.17E-07 scf iteration 5: dr2 = 0.43E-09 scf iteration 6: dr2 = 0.27E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.23E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.92E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.500 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Written scrcoul for iq = 200 iq = 201 Screened Coulomb: q = 0.000 0.667 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.54E-06 scf iteration 4: dr2 = 0.27E-07 scf iteration 5: dr2 = 0.57E-09 scf iteration 6: dr2 = 0.56E-11 0.42163 0.00340 Screened Coulomb: q = 0.000 0.667 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.21E-02 scf iteration 2: dr2 = 0.52E-03 scf iteration 3: dr2 = 0.75E-07 scf iteration 4: dr2 = 0.85E-08 scf iteration 5: dr2 = 0.45E-09 scf iteration 6: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.57E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.96E-09 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-03 scf iteration 2: dr2 = 0.21E-04 scf iteration 3: dr2 = 0.15E-05 scf iteration 4: dr2 = 0.41E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.53E-09 scf iteration 6: dr2 = 0.32E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.73E-05 scf iteration 3: dr2 = 0.57E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.96E-09 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.667 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.80E-05 scf iteration 3: dr2 = 0.12E-05 scf iteration 4: dr2 = 0.16E-07 scf iteration 5: dr2 = 0.53E-09 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Written scrcoul for iq = 201 iq = 202 Screened Coulomb: q = 0.167 0.833 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.32E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.79E-10 0.42518 0.00323 Screened Coulomb: q = 0.167 0.833 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-02 scf iteration 2: dr2 = 0.25E-02 scf iteration 3: dr2 = 0.10E-06 scf iteration 4: dr2 = 0.94E-08 scf iteration 5: dr2 = 0.74E-09 scf iteration 6: dr2 = 0.20E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.20E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.62E-06 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.94E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.20E-03 scf iteration 2: dr2 = 0.81E-05 scf iteration 3: dr2 = 0.62E-06 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.93E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.76E-04 scf iteration 2: dr2 = 0.31E-04 scf iteration 3: dr2 = 0.20E-05 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.36E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.17E-04 scf iteration 3: dr2 = 0.56E-05 scf iteration 4: dr2 = 0.10E-06 scf iteration 5: dr2 = 0.22E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.43E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.833 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.57E-05 scf iteration 3: dr2 = 0.55E-06 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.69E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.60E-11 0.00000 0.00000 Written scrcoul for iq = 202 iq = 203 Screened Coulomb: q = 0.333 1.000 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44291 0.00333 Screened Coulomb: q = 0.333 1.000 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.98E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.93E-05 scf iteration 3: dr2 = 0.73E-06 scf iteration 4: dr2 = 0.31E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.10E-07 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.99E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.97E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.80E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.73E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-03 scf iteration 2: dr2 = 0.15E-03 scf iteration 3: dr2 = 0.92E-05 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.41E-08 scf iteration 6: dr2 = 0.71E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 1.000 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Written scrcoul for iq = 203 iq = 204 Screened Coulomb: q = 0.500 1.167 0.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.77E-11 0.48158 0.00319 Screened Coulomb: q = 0.500 1.167 0.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.82E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.73E-04 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.27E-03 scf iteration 2: dr2 = 0.27E-03 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.57E-08 scf iteration 6: dr2 = 0.43E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 1.167 0.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.70E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Written scrcoul for iq = 204 iq = 205 Screened Coulomb: q = -0.167 0.167 1.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-03 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.16E-03 scf iteration 4: dr2 = 0.51E-07 scf iteration 5: dr2 = 0.49E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.77E-11 0.53441 0.00299 Screened Coulomb: q = -0.167 0.167 1.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.47E-03 scf iteration 2: dr2 = 0.60E-03 scf iteration 3: dr2 = 0.50E-04 scf iteration 4: dr2 = 0.81E-07 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.69E-10 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.60E-07 scf iteration 5: dr2 = 0.44E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-04 scf iteration 2: dr2 = 0.17E-03 scf iteration 3: dr2 = 0.54E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.17E-09 scf iteration 7: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = -0.167 0.167 1.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.24E-03 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.38E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Written scrcoul for iq = 205 iq = 206 Screened Coulomb: q = 0.000 0.333 1.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-03 scf iteration 2: dr2 = 0.30E-04 scf iteration 3: dr2 = 0.33E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.34E-09 scf iteration 6: dr2 = 0.62E-11 0.48375 0.00326 Screened Coulomb: q = 0.000 0.333 1.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.11E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.39E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.42E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-04 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.37E-08 scf iteration 6: dr2 = 0.79E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.45E-03 scf iteration 2: dr2 = 0.18E-03 scf iteration 3: dr2 = 0.29E-04 scf iteration 4: dr2 = 0.16E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.86E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.31E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.65E-04 scf iteration 2: dr2 = 0.14E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.37E-08 scf iteration 6: dr2 = 0.79E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.333 1.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-04 scf iteration 2: dr2 = 0.32E-04 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.11E-06 scf iteration 5: dr2 = 0.51E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Written scrcoul for iq = 206 iq = 207 Screened Coulomb: q = 0.167 0.500 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.89E-04 scf iteration 3: dr2 = 0.30E-05 scf iteration 4: dr2 = 0.42E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.82E-10 0.44840 0.00336 Screened Coulomb: q = 0.167 0.500 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.25E-02 scf iteration 2: dr2 = 0.95E-03 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.39E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.92E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.40E-03 scf iteration 2: dr2 = 0.43E-04 scf iteration 3: dr2 = 0.49E-05 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.66E-09 scf iteration 7: dr2 = 0.30E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.52E-04 scf iteration 2: dr2 = 0.95E-05 scf iteration 3: dr2 = 0.13E-05 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.62E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.15E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.59E-05 scf iteration 3: dr2 = 0.53E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.47E-09 scf iteration 6: dr2 = 0.70E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.500 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-04 scf iteration 2: dr2 = 0.63E-05 scf iteration 3: dr2 = 0.14E-05 scf iteration 4: dr2 = 0.40E-07 scf iteration 5: dr2 = 0.31E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.23E-10 0.00000 0.00000 Written scrcoul for iq = 207 iq = 208 Screened Coulomb: q = 0.333 0.667 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-02 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.21E-04 scf iteration 4: dr2 = 0.63E-07 scf iteration 5: dr2 = 0.53E-08 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.51E-11 0.44291 0.00333 Screened Coulomb: q = 0.333 0.667 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-02 scf iteration 2: dr2 = 0.76E-02 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.98E-08 scf iteration 5: dr2 = 0.12E-08 scf iteration 6: dr2 = 0.33E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-03 scf iteration 2: dr2 = 0.66E-05 scf iteration 3: dr2 = 0.15E-06 scf iteration 4: dr2 = 0.38E-07 scf iteration 5: dr2 = 0.10E-07 scf iteration 6: dr2 = 0.13E-09 scf iteration 7: dr2 = 0.99E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.93E-05 scf iteration 3: dr2 = 0.73E-06 scf iteration 4: dr2 = 0.31E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.12E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.97E-04 scf iteration 3: dr2 = 0.21E-05 scf iteration 4: dr2 = 0.80E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.11E-09 scf iteration 7: dr2 = 0.73E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.85E-04 scf iteration 2: dr2 = 0.61E-05 scf iteration 3: dr2 = 0.78E-06 scf iteration 4: dr2 = 0.19E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.64E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.667 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.55E-04 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.28E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.90E-11 0.00000 0.00000 Written scrcoul for iq = 208 iq = 209 Screened Coulomb: q = 0.500 0.833 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.39E-07 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.50E-10 0.47064 0.00309 Screened Coulomb: q = 0.500 0.833 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.34E-01 scf iteration 3: dr2 = 0.17E-06 scf iteration 4: dr2 = 0.12E-07 scf iteration 5: dr2 = 0.22E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.24E-03 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.71E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.24E-03 scf iteration 2: dr2 = 0.62E-05 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.72E-06 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.85E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.34E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.19E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.82E-08 scf iteration 6: dr2 = 0.81E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.12E-03 scf iteration 2: dr2 = 0.86E-04 scf iteration 3: dr2 = 0.26E-04 scf iteration 4: dr2 = 0.71E-07 scf iteration 5: dr2 = 0.28E-08 scf iteration 6: dr2 = 0.88E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.833 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.62E-04 scf iteration 2: dr2 = 0.25E-04 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.48E-07 scf iteration 5: dr2 = 0.20E-08 scf iteration 6: dr2 = 0.95E-10 0.00000 0.00000 Written scrcoul for iq = 209 iq = 210 Screened Coulomb: q = 0.667 1.000 0.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.43E-02 scf iteration 3: dr2 = 0.25E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.83E-08 scf iteration 6: dr2 = 0.68E-10 0.49868 0.00304 Screened Coulomb: q = 0.667 1.000 0.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-01 scf iteration 2: dr2 = 0.69E-01 scf iteration 3: dr2 = 0.63E-06 scf iteration 4: dr2 = 0.82E-08 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.34E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.72E-05 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.69E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-03 scf iteration 2: dr2 = 0.63E-04 scf iteration 3: dr2 = 0.11E-03 scf iteration 4: dr2 = 0.52E-07 scf iteration 5: dr2 = 0.91E-09 scf iteration 6: dr2 = 0.57E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.22E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.39E-06 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.96E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.26E-03 scf iteration 2: dr2 = 0.10E-02 scf iteration 3: dr2 = 0.40E-05 scf iteration 4: dr2 = 0.22E-06 scf iteration 5: dr2 = 0.34E-08 scf iteration 6: dr2 = 0.37E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 1.000 0.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.81E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.71E-10 0.00000 0.00000 Written scrcoul for iq = 210 iq = 211 Screened Coulomb: q = 0.000 0.000 1.667 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.39E-03 scf iteration 2: dr2 = 0.29E-05 scf iteration 3: dr2 = 0.79E-07 scf iteration 4: dr2 = 0.52E-08 scf iteration 5: dr2 = 0.20E-07 scf iteration 6: dr2 = 0.77E-10 0.58075 0.00271 Screened Coulomb: q = 0.000 0.000 1.667 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-03 scf iteration 2: dr2 = 0.42E-02 scf iteration 3: dr2 = 0.37E-04 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.11E-07 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.667 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.63E-03 scf iteration 2: dr2 = 0.58E-02 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.18E-06 scf iteration 5: dr2 = 0.90E-08 scf iteration 6: dr2 = 0.22E-09 scf iteration 7: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.667 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.82E-03 scf iteration 2: dr2 = 0.42E-02 scf iteration 3: dr2 = 0.36E-04 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.11E-07 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.19E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.667 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.63E-03 scf iteration 2: dr2 = 0.58E-02 scf iteration 3: dr2 = 0.58E-05 scf iteration 4: dr2 = 0.18E-06 scf iteration 5: dr2 = 0.91E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.26E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.667 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.63E-03 scf iteration 2: dr2 = 0.58E-02 scf iteration 3: dr2 = 0.57E-05 scf iteration 4: dr2 = 0.18E-06 scf iteration 5: dr2 = 0.91E-08 scf iteration 6: dr2 = 0.22E-09 scf iteration 7: dr2 = 0.25E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 1.667 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.63E-03 scf iteration 2: dr2 = 0.58E-02 scf iteration 3: dr2 = 0.58E-05 scf iteration 4: dr2 = 0.18E-06 scf iteration 5: dr2 = 0.91E-08 scf iteration 6: dr2 = 0.22E-09 scf iteration 7: dr2 = 0.25E-10 0.00000 0.00000 Written scrcoul for iq = 211 iq = 212 Screened Coulomb: q = 0.167 0.167 1.500 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.58E-03 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.16E-03 scf iteration 4: dr2 = 0.51E-07 scf iteration 5: dr2 = 0.49E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.77E-11 0.53441 0.00299 Screened Coulomb: q = 0.167 0.167 1.500 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.14E-02 scf iteration 2: dr2 = 0.27E-02 scf iteration 3: dr2 = 0.55E-04 scf iteration 4: dr2 = 0.34E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.500 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.95E-04 scf iteration 2: dr2 = 0.17E-03 scf iteration 3: dr2 = 0.54E-05 scf iteration 4: dr2 = 0.13E-06 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.18E-09 scf iteration 7: dr2 = 0.72E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.500 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.57E-03 scf iteration 2: dr2 = 0.42E-04 scf iteration 3: dr2 = 0.80E-04 scf iteration 4: dr2 = 0.86E-07 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.89E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.500 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.24E-03 scf iteration 3: dr2 = 0.27E-05 scf iteration 4: dr2 = 0.26E-06 scf iteration 5: dr2 = 0.38E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.500 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.62E-07 scf iteration 5: dr2 = 0.42E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 1.500 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.23E-03 scf iteration 3: dr2 = 0.29E-05 scf iteration 4: dr2 = 0.61E-07 scf iteration 5: dr2 = 0.43E-08 scf iteration 6: dr2 = 0.14E-09 scf iteration 7: dr2 = 0.70E-11 0.00000 0.00000 Written scrcoul for iq = 212 iq = 213 Screened Coulomb: q = 0.333 0.333 1.333 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.77E-03 scf iteration 2: dr2 = 0.82E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.28E-07 scf iteration 5: dr2 = 0.25E-08 scf iteration 6: dr2 = 0.19E-09 scf iteration 7: dr2 = 0.93E-11 0.49763 0.00316 Screened Coulomb: q = 0.333 0.333 1.333 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.23E-02 scf iteration 2: dr2 = 0.11E-02 scf iteration 3: dr2 = 0.38E-04 scf iteration 4: dr2 = 0.33E-07 scf iteration 5: dr2 = 0.79E-09 scf iteration 6: dr2 = 0.18E-10 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.333 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.73E-04 scf iteration 2: dr2 = 0.68E-05 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.12E-06 scf iteration 5: dr2 = 0.64E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.60E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.333 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.60E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.25E-09 scf iteration 7: dr2 = 0.91E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.333 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.46E-04 scf iteration 2: dr2 = 0.71E-05 scf iteration 3: dr2 = 0.10E-05 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.12E-07 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.67E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.333 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.45E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.76E-11 0.00000 0.00000 Screened Coulomb: q = 0.333 0.333 1.333 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.53E-04 scf iteration 2: dr2 = 0.12E-04 scf iteration 3: dr2 = 0.44E-05 scf iteration 4: dr2 = 0.53E-07 scf iteration 5: dr2 = 0.46E-08 scf iteration 6: dr2 = 0.12E-09 scf iteration 7: dr2 = 0.77E-11 0.00000 0.00000 Written scrcoul for iq = 213 iq = 214 Screened Coulomb: q = 0.500 0.500 1.167 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.84E-03 scf iteration 2: dr2 = 0.33E-04 scf iteration 3: dr2 = 0.11E-05 scf iteration 4: dr2 = 0.30E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.21E-09 scf iteration 7: dr2 = 0.77E-11 0.48158 0.00319 Screened Coulomb: q = 0.500 0.500 1.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-02 scf iteration 2: dr2 = 0.74E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.24E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.66E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 1.167 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-03 scf iteration 2: dr2 = 0.10E-04 scf iteration 3: dr2 = 0.83E-05 scf iteration 4: dr2 = 0.35E-07 scf iteration 5: dr2 = 0.11E-08 scf iteration 6: dr2 = 0.82E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 1.167 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.51E-03 scf iteration 2: dr2 = 0.34E-04 scf iteration 3: dr2 = 0.27E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.60E-08 scf iteration 6: dr2 = 0.20E-09 scf iteration 7: dr2 = 0.79E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 1.167 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.83E-04 scf iteration 2: dr2 = 0.73E-04 scf iteration 3: dr2 = 0.22E-05 scf iteration 4: dr2 = 0.14E-06 scf iteration 5: dr2 = 0.54E-08 scf iteration 6: dr2 = 0.28E-09 scf iteration 7: dr2 = 0.13E-10 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 1.167 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Screened Coulomb: q = 0.500 0.500 1.167 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.56E-04 scf iteration 2: dr2 = 0.69E-05 scf iteration 3: dr2 = 0.37E-05 scf iteration 4: dr2 = 0.15E-06 scf iteration 5: dr2 = 0.73E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.95E-11 0.00000 0.00000 Written scrcoul for iq = 214 iq = 215 Screened Coulomb: q = 0.667 0.667 1.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.13E-02 scf iteration 2: dr2 = 0.43E-02 scf iteration 3: dr2 = 0.25E-04 scf iteration 4: dr2 = 0.20E-06 scf iteration 5: dr2 = 0.83E-08 scf iteration 6: dr2 = 0.68E-10 0.49868 0.00304 Screened Coulomb: q = 0.667 0.667 1.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.15E-01 scf iteration 2: dr2 = 0.69E-01 scf iteration 3: dr2 = 0.63E-06 scf iteration 4: dr2 = 0.82E-08 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.34E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 1.000 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.18E-03 scf iteration 2: dr2 = 0.63E-04 scf iteration 3: dr2 = 0.11E-03 scf iteration 4: dr2 = 0.52E-07 scf iteration 5: dr2 = 0.91E-09 scf iteration 6: dr2 = 0.57E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 1.000 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.37E-03 scf iteration 2: dr2 = 0.72E-05 scf iteration 3: dr2 = 0.24E-04 scf iteration 4: dr2 = 0.69E-07 scf iteration 5: dr2 = 0.33E-08 scf iteration 6: dr2 = 0.10E-09 scf iteration 7: dr2 = 0.41E-11 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 1.000 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.49E-03 scf iteration 2: dr2 = 0.22E-02 scf iteration 3: dr2 = 0.17E-05 scf iteration 4: dr2 = 0.39E-06 scf iteration 5: dr2 = 0.14E-07 scf iteration 6: dr2 = 0.95E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 1.000 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.81E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.72E-10 0.00000 0.00000 Screened Coulomb: q = 0.667 0.667 1.000 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.80E-04 scf iteration 2: dr2 = 0.12E-03 scf iteration 3: dr2 = 0.15E-04 scf iteration 4: dr2 = 0.80E-07 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.71E-10 0.00000 0.00000 Written scrcoul for iq = 215 iq = 216 Screened Coulomb: q = 0.833 0.833 0.833 G' = 0.000 0.000 0.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.11E-01 scf iteration 2: dr2 = 0.13E+00 scf iteration 3: dr2 = 0.10E-02 scf iteration 4: dr2 = 0.25E-06 scf iteration 5: dr2 = 0.32E-08 scf iteration 6: dr2 = 0.42E-10 0.54682 0.00255 Screened Coulomb: q = 0.833 0.833 0.833 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.28E-01 scf iteration 2: dr2 = 0.25E+00 scf iteration 3: dr2 = 0.41E-06 scf iteration 4: dr2 = 0.14E-07 scf iteration 5: dr2 = 0.56E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.833 G' = -1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.46E-03 scf iteration 3: dr2 = 0.24E-03 scf iteration 4: dr2 = 0.47E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.54E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.833 G' = -1.000 1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.46E-03 scf iteration 3: dr2 = 0.24E-03 scf iteration 4: dr2 = 0.47E-06 scf iteration 5: dr2 = 0.23E-08 scf iteration 6: dr2 = 0.54E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.833 G' = 1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.36E-02 scf iteration 2: dr2 = 0.34E-01 scf iteration 3: dr2 = 0.12E-04 scf iteration 4: dr2 = 0.24E-05 scf iteration 5: dr2 = 0.42E-07 scf iteration 6: dr2 = 0.29E-09 scf iteration 7: dr2 = 0.42E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.833 G' = 1.000 -1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.35E-03 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.38E-06 scf iteration 5: dr2 = 0.58E-08 scf iteration 6: dr2 = 0.37E-09 scf iteration 7: dr2 = 0.16E-10 0.00000 0.00000 Screened Coulomb: q = 0.833 0.833 0.833 G' = -1.000 1.000 1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.10E-03 scf iteration 2: dr2 = 0.35E-03 scf iteration 3: dr2 = 0.22E-04 scf iteration 4: dr2 = 0.38E-06 scf iteration 5: dr2 = 0.59E-08 scf iteration 6: dr2 = 0.38E-09 scf iteration 7: dr2 = 0.16E-10 0.00000 0.00000 Written scrcoul for iq = 216 Green's function done only by proc 1 for now Green's function: ik0 = 1 iq = 1 iq = 2 iq = 3 FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed