------------------------------------------------------------------- Parameters for this run ------------------------------------------------------------------- ngmx = 19683 ngm = 411 ngm0 = 51 nr1 = 12 nr2 = 12 nr3 = 12 nr = 1728 ngms = 15 nr1s = 3 nr2s = 3 nr3s = 3 nrs = 27 ------------------------------------------------------------------- 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 = 1 Screened Coulomb: q = 0.000 0.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 This will be done separately Screened Coulomb: q = 0.000 0.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.500 This will be done separately Screened Coulomb: q = 0.000 0.000 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.000 iw = 1 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.63E-04 scf iteration 3: dr2 = 0.54E-06 scf iteration 4: dr2 = 0.72E-08 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.15E-09 scf iteration 7: dr2 = 0.20E-10 0.00000 0.00000 Screened Coulomb: q = 0.000 0.000 0.000 G' = -1.000 -1.000 -1.000 w(eV) = 0.500 iw = 2 scf iteration 1: dr2 = 0.32E-03 scf iteration 2: dr2 = 0.63E-04 scf iteration 3: dr2 = 0.54E-06 scf iteration 4: dr2 = 0.73E-08 scf iteration 5: dr2 = 0.15E-08 scf iteration 6: dr2 = 0.16E-09 scf iteration 7: dr2 = 0.21E-10 0.00000 0.00000 ------------------------------------------------------------------- {k}+xq0 grid: occupied eigenvalues (eV) ------------------------------------------------------------------- k+xq0 ( 1 ) -2.155 10.458 10.460 10.460 k+xq0 ( 2 ) -1.771 7.879 9.977 10.018 k+xq0 ( 3 ) -0.720 4.746 9.402 9.431 k+xq0 ( 4 ) 0.223 3.094 9.205 9.208 k+xq0 ( 5 ) -0.771 4.856 9.416 9.451 k+xq0 ( 6 ) -1.800 8.014 10.002 10.047 k+xq0 ( 7 ) -1.771 7.879 9.977 10.018 k+xq0 ( 8 ) -1.630 8.182 9.196 9.196 k+xq0 ( 9 ) -0.780 5.662 8.317 8.610 k+xq0 ( 10 ) 0.432 3.429 7.470 8.584 k+xq0 ( 11 ) -0.005 4.122 7.199 9.108 k+xq0 ( 12 ) -1.182 6.486 7.967 9.884 k+xq0 ( 13 ) -0.720 4.746 9.402 9.431 k+xq0 ( 14 ) -0.780 5.662 8.317 8.610 k+xq0 ( 15 ) -0.141 4.990 7.899 7.899 k+xq0 ( 16 ) 1.066 3.366 6.636 7.762 k+xq0 ( 17 ) 1.193 3.231 5.854 8.246 k+xq0 ( 18 ) 0.009 4.029 7.338 9.114 k+xq0 ( 19 ) 0.223 3.094 9.205 9.208 k+xq0 ( 20 ) 0.432 3.429 7.470 8.584 k+xq0 ( 21 ) 1.066 3.366 6.636 7.762 k+xq0 ( 22 ) 2.046 2.208 7.455 7.455 k+xq0 ( 23 ) 0.937 3.511 6.690 7.789 k+xq0 ( 24 ) 0.355 3.476 7.626 8.625 k+xq0 ( 25 ) -0.771 4.856 9.416 9.451 k+xq0 ( 26 ) -0.005 4.122 7.199 9.108 k+xq0 ( 27 ) 1.193 3.231 5.854 8.246 k+xq0 ( 28 ) 0.937 3.511 6.690 7.789 k+xq0 ( 29 ) -0.256 5.180 7.955 7.955 k+xq0 ( 30 ) -0.866 5.792 8.456 8.684 k+xq0 ( 31 ) -1.800 8.014 10.002 10.047 k+xq0 ( 32 ) -1.182 6.486 7.967 9.884 k+xq0 ( 33 ) 0.009 4.029 7.338 9.114 k+xq0 ( 34 ) 0.355 3.476 7.626 8.625 k+xq0 ( 35 ) -0.866 5.792 8.456 8.684 k+xq0 ( 36 ) -1.689 8.369 9.292 9.292 k+xq0 ( 37 ) -1.800 8.014 10.002 10.047 k+xq0 ( 38 ) -1.659 8.271 9.242 9.248 k+xq0 ( 39 ) -0.810 5.677 8.387 8.659 k+xq0 ( 40 ) 0.402 3.424 7.568 8.621 k+xq0 ( 41 ) -0.033 4.117 7.305 9.133 k+xq0 ( 42 ) -1.211 6.554 8.012 9.903 k+xq0 ( 43 ) -1.659 8.271 9.242 9.248 k+xq0 ( 44 ) -1.771 7.879 9.977 10.018 k+xq0 ( 45 ) -1.154 6.427 7.915 9.863 k+xq0 ( 46 ) 0.037 4.035 7.230 9.086 k+xq0 ( 47 ) 0.385 3.481 7.526 8.586 k+xq0 ( 48 ) -0.836 5.777 8.377 8.642 k+xq0 ( 49 ) -0.810 5.677 8.387 8.659 k+xq0 ( 50 ) -1.154 6.427 7.915 9.863 k+xq0 ( 51 ) -0.780 5.662 8.317 8.610 k+xq0 ( 52 ) 0.248 4.355 6.710 8.007 k+xq0 ( 53 ) 1.231 3.151 6.242 7.540 k+xq0 ( 54 ) 0.195 4.416 6.733 8.070 k+xq0 ( 55 ) 0.402 3.424 7.568 8.621 k+xq0 ( 56 ) 0.037 4.035 7.230 9.086 k+xq0 ( 57 ) 0.248 4.355 6.710 8.007 k+xq0 ( 58 ) 1.066 3.366 6.636 7.762 k+xq0 ( 59 ) 2.176 2.310 6.631 6.670 k+xq0 ( 60 ) 1.175 3.177 6.284 7.618 k+xq0 ( 61 ) -0.033 4.117 7.305 9.133 k+xq0 ( 62 ) 0.385 3.481 7.526 8.586 k+xq0 ( 63 ) 1.231 3.151 6.242 7.540 k+xq0 ( 64 ) 2.176 2.310 6.631 6.670 k+xq0 ( 65 ) 0.937 3.511 6.690 7.789 k+xq0 ( 66 ) 0.142 4.480 6.753 8.132 k+xq0 ( 67 ) -1.211 6.554 8.012 9.903 k+xq0 ( 68 ) -0.836 5.777 8.377 8.642 k+xq0 ( 69 ) 0.195 4.416 6.733 8.070 k+xq0 ( 70 ) 1.175 3.177 6.284 7.618 k+xq0 ( 71 ) 0.142 4.480 6.753 8.132 k+xq0 ( 72 ) -0.866 5.792 8.456 8.684 k+xq0 ( 73 ) -0.771 4.856 9.416 9.451 k+xq0 ( 74 ) -0.836 5.777 8.377 8.642 k+xq0 ( 75 ) -0.198 5.084 7.924 7.926 k+xq0 ( 76 ) 1.008 3.430 6.633 7.786 k+xq0 ( 77 ) 1.160 3.265 5.857 8.267 k+xq0 ( 78 ) -0.033 4.117 7.305 9.133 k+xq0 ( 79 ) -0.836 5.777 8.377 8.642 k+xq0 ( 80 ) -1.182 6.486 7.967 9.884 k+xq0 ( 81 ) -0.810 5.677 8.387 8.659 k+xq0 ( 82 ) 0.218 4.383 6.688 8.082 k+xq0 ( 83 ) 1.203 3.164 6.263 7.579 k+xq0 ( 84 ) 0.172 4.452 6.775 8.057 k+xq0 ( 85 ) -0.198 5.084 7.924 7.926 k+xq0 ( 86 ) -0.810 5.677 8.387 8.659 k+xq0 ( 87 ) -0.720 4.746 9.402 9.431 k+xq0 ( 88 ) 0.037 4.035 7.230 9.086 k+xq0 ( 89 ) 1.228 3.199 5.849 8.222 k+xq0 ( 90 ) 0.995 3.446 6.693 7.762 k+xq0 ( 91 ) 1.008 3.430 6.633 7.786 k+xq0 ( 92 ) 0.218 4.383 6.688 8.082 k+xq0 ( 93 ) 0.037 4.035 7.230 9.086 k+xq0 ( 94 ) 0.432 3.429 7.470 8.584 k+xq0 ( 95 ) 1.231 3.151 6.242 7.540 k+xq0 ( 96 ) 2.215 2.271 6.601 6.699 k+xq0 ( 97 ) 1.160 3.265 5.857 8.267 k+xq0 ( 98 ) 1.203 3.164 6.263 7.579 k+xq0 ( 99 ) 1.228 3.199 5.849 8.222 k+xq0 (100 ) 1.231 3.151 6.242 7.540 k+xq0 (101 ) 1.193 3.231 5.854 8.246 k+xq0 (102 ) 1.175 3.177 6.284 7.618 k+xq0 (103 ) -0.033 4.117 7.305 9.133 k+xq0 (104 ) 0.172 4.452 6.775 8.057 k+xq0 (105 ) 0.995 3.446 6.693 7.762 k+xq0 (106 ) 2.215 2.271 6.601 6.699 k+xq0 (107 ) 1.175 3.177 6.284 7.618 k+xq0 (108 ) 0.355 3.476 7.626 8.625 k+xq0 (109 ) 0.223 3.094 9.205 9.208 k+xq0 (110 ) 0.385 3.481 7.526 8.586 k+xq0 (111 ) 0.995 3.446 6.693 7.762 k+xq0 (112 ) 2.127 2.127 7.453 7.453 k+xq0 (113 ) 1.008 3.430 6.633 7.786 k+xq0 (114 ) 0.402 3.424 7.568 8.621 k+xq0 (115 ) 0.385 3.481 7.526 8.586 k+xq0 (116 ) -0.005 4.122 7.199 9.108 k+xq0 (117 ) 0.195 4.416 6.733 8.070 k+xq0 (118 ) 1.008 3.430 6.633 7.786 k+xq0 (119 ) 2.247 2.247 6.626 6.626 k+xq0 (120 ) 1.203 3.164 6.263 7.579 k+xq0 (121 ) 0.995 3.446 6.693 7.762 k+xq0 (122 ) 0.195 4.416 6.733 8.070 k+xq0 (123 ) 0.009 4.029 7.338 9.114 k+xq0 (124 ) 0.402 3.424 7.568 8.621 k+xq0 (125 ) 1.203 3.164 6.263 7.579 k+xq0 (126 ) 2.238 2.238 6.674 6.674 k+xq0 (127 ) 2.127 2.127 7.453 7.453 k+xq0 (128 ) 1.008 3.430 6.633 7.786 k+xq0 (129 ) 0.402 3.424 7.568 8.621 k+xq0 (130 ) 0.223 3.094 9.205 9.208 k+xq0 (131 ) 0.385 3.481 7.526 8.586 k+xq0 (132 ) 0.995 3.446 6.693 7.762 k+xq0 (133 ) 1.008 3.430 6.633 7.786 k+xq0 (134 ) 2.247 2.247 6.626 6.626 k+xq0 (135 ) 1.203 3.164 6.263 7.579 k+xq0 (136 ) 0.385 3.481 7.526 8.586 k+xq0 (137 ) -0.005 4.122 7.199 9.108 k+xq0 (138 ) 0.195 4.416 6.733 8.070 k+xq0 (139 ) 0.402 3.424 7.568 8.621 k+xq0 (140 ) 1.203 3.164 6.263 7.579 k+xq0 (141 ) 2.238 2.238 6.674 6.674 k+xq0 (142 ) 0.995 3.446 6.693 7.762 k+xq0 (143 ) 0.195 4.416 6.733 8.070 k+xq0 (144 ) 0.009 4.029 7.338 9.114 k+xq0 (145 ) -0.720 4.746 9.402 9.431 k+xq0 (146 ) 0.037 4.035 7.230 9.086 k+xq0 (147 ) 1.228 3.199 5.849 8.222 k+xq0 (148 ) 0.995 3.446 6.693 7.762 k+xq0 (149 ) -0.198 5.084 7.925 7.926 k+xq0 (150 ) -0.810 5.677 8.387 8.659 k+xq0 (151 ) 0.037 4.035 7.230 9.086 k+xq0 (152 ) 0.432 3.429 7.470 8.584 k+xq0 (153 ) 1.231 3.151 6.242 7.540 k+xq0 (154 ) 2.215 2.271 6.601 6.699 k+xq0 (155 ) 1.008 3.430 6.633 7.786 k+xq0 (156 ) 0.218 4.383 6.688 8.082 k+xq0 (157 ) 1.228 3.199 5.849 8.222 k+xq0 (158 ) 1.231 3.151 6.242 7.540 k+xq0 (159 ) 1.193 3.231 5.854 8.246 k+xq0 (160 ) 1.175 3.177 6.284 7.617 k+xq0 (161 ) 1.160 3.265 5.857 8.267 k+xq0 (162 ) 1.203 3.164 6.263 7.579 k+xq0 (163 ) 0.995 3.446 6.693 7.762 k+xq0 (164 ) 2.215 2.271 6.601 6.699 k+xq0 (165 ) 1.175 3.177 6.284 7.617 k+xq0 (166 ) 0.355 3.476 7.626 8.625 k+xq0 (167 ) -0.033 4.117 7.305 9.133 k+xq0 (168 ) 0.172 4.452 6.775 8.057 k+xq0 (169 ) -0.198 5.084 7.925 7.926 k+xq0 (170 ) 1.008 3.430 6.633 7.786 k+xq0 (171 ) 1.160 3.265 5.857 8.267 k+xq0 (172 ) -0.033 4.117 7.305 9.133 k+xq0 (173 ) -0.771 4.856 9.416 9.451 k+xq0 (174 ) -0.836 5.777 8.377 8.642 k+xq0 (175 ) -0.810 5.677 8.387 8.659 k+xq0 (176 ) 0.218 4.383 6.688 8.082 k+xq0 (177 ) 1.203 3.164 6.263 7.579 k+xq0 (178 ) 0.172 4.452 6.775 8.057 k+xq0 (179 ) -0.836 5.777 8.377 8.642 k+xq0 (180 ) -1.182 6.486 7.967 9.884 k+xq0 (181 ) -1.771 7.879 9.977 10.018 k+xq0 (182 ) -1.154 6.427 7.915 9.863 k+xq0 (183 ) 0.037 4.035 7.230 9.086 k+xq0 (184 ) 0.385 3.481 7.526 8.586 k+xq0 (185 ) -0.836 5.777 8.377 8.642 k+xq0 (186 ) -1.659 8.271 9.242 9.248 k+xq0 (187 ) -1.154 6.427 7.915 9.863 k+xq0 (188 ) -0.780 5.662 8.317 8.610 k+xq0 (189 ) 0.248 4.355 6.710 8.007 k+xq0 (190 ) 1.231 3.151 6.242 7.540 k+xq0 (191 ) 0.195 4.416 6.733 8.070 k+xq0 (192 ) -0.810 5.677 8.387 8.659 k+xq0 (193 ) 0.037 4.035 7.230 9.086 k+xq0 (194 ) 0.248 4.355 6.710 8.007 k+xq0 (195 ) 1.066 3.366 6.636 7.762 k+xq0 (196 ) 2.176 2.310 6.631 6.670 k+xq0 (197 ) 1.175 3.177 6.284 7.618 k+xq0 (198 ) 0.402 3.424 7.568 8.621 k+xq0 (199 ) 0.385 3.481 7.526 8.586 k+xq0 (200 ) 1.231 3.151 6.242 7.540 k+xq0 (201 ) 2.176 2.310 6.631 6.670 k+xq0 (202 ) 0.937 3.511 6.690 7.789 k+xq0 (203 ) 0.142 4.480 6.753 8.132 k+xq0 (204 ) -0.033 4.117 7.305 9.133 k+xq0 (205 ) -0.836 5.777 8.377 8.642 k+xq0 (206 ) 0.195 4.416 6.733 8.070 k+xq0 (207 ) 1.175 3.177 6.284 7.618 k+xq0 (208 ) 0.142 4.480 6.753 8.132 k+xq0 (209 ) -0.866 5.792 8.456 8.684 k+xq0 (210 ) -1.211 6.554 8.012 9.903 k+xq0 (211 ) -1.659 8.271 9.242 9.248 k+xq0 (212 ) -0.810 5.677 8.387 8.659 k+xq0 (213 ) 0.402 3.424 7.568 8.621 k+xq0 (214 ) -0.033 4.117 7.305 9.133 k+xq0 (215 ) -1.211 6.554 8.012 9.903 k+xq0 (216 ) -1.800 8.014 10.002 10.047 ------------------------------------------------------------------- Screened Coulomb: q = 0.010 0.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.000 scf iteration 1: dr2 = 0.96E-01 scf iteration 2: dr2 = 0.53E+01 scf iteration 3: dr2 = 0.92E-05 scf iteration 4: dr2 = 0.41E-08 scf iteration 5: dr2 = 0.76E-09 scf iteration 6: dr2 = 0.18E-10 0.07970 0.00231 Screened Coulomb: q = 0.010 0.000 0.000 G' = 0.000 0.000 0.000 w(eV) = 0.500 scf iteration 1: dr2 = 0.99E-01 scf iteration 2: dr2 = 0.57E+01 scf iteration 3: dr2 = 0.98E-05 scf iteration 4: dr2 = 0.43E-08 scf iteration 5: dr2 = 0.76E-09 scf iteration 6: dr2 = 0.18E-10 0.07859 0.00236 Written scrcoul for iq = 1 iq = 2 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 = 0.58E-01 scf iteration 3: dr2 = 0.89E-06 scf iteration 4: dr2 = 0.64E-06 scf iteration 5: dr2 = 0.12E-05 scf iteration 6: dr2 = 0.84E-06 scf iteration 7: dr2 = 0.55E-08 scf iteration 8: dr2 = 0.24E-08 scf iteration 9: dr2 = 0.83E-09 scf iteration 10: dr2 = 0.24E-12 0.14219 0.00278 Screened Coulomb: q = 0.167 0.167 -0.167 G' = 0.000 0.000 0.000 w(eV) = 0.500 iw = 2 scf iteration 1: dr2 = 0.28E-01 scf iteration 2: dr2 = 0.60E-01 scf iteration 3: dr2 = 0.15E-05 scf iteration 4: dr2 = 0.72E-06 scf iteration 5: dr2 = 0.17E-05 scf iteration 6: dr2 = 0.16E-05 scf iteration 7: dr2 = 0.13E-08 scf iteration 8: dr2 = 0.32E-08 scf iteration 9: dr2 = 0.70E-09 scf iteration 10: dr2 = 0.36E-11 0.14118 0.00282 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 = 0.70E-04 scf iteration 3: dr2 = 0.38E-06 scf iteration 4: dr2 = 0.64E-08 scf iteration 5: dr2 = 0.17E-08 scf iteration 6: dr2 = 0.40E-09 scf iteration 7: dr2 = 0.33E-10 0.00000 0.00000 Screened Coulomb: q = 0.167 0.167 -0.167 G' = -1.000 -1.000 -1.000 w(eV) = 0.500 iw = 2 scf iteration 1: dr2 = 0.39E-03 scf iteration 2: dr2 = 0.70E-04 scf iteration 3: dr2 = 0.38E-06 scf iteration 4: dr2 = 0.67E-08 scf iteration 5: dr2 = 0.19E-08 scf iteration 6: dr2 = 0.43E-09 scf iteration 7: dr2 = 0.36E-10 0.00000 0.00000 Written scrcoul for iq = 2 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 FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed FFTW of Green's function passed FFTW of Coulomb passed