------------------------------------------------------------------- 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 1 0.10828E+00 -0.15843 1 0.37518E+00 0.76890 1 0.53377E+00 0.76890 1 0.53638E+00 0.76890 2 0.38804E-01 -0.15843 2 0.21655E+00 0.76890 2 0.24353E+00 0.76890 2 0.24408E+00 0.76890 3 0.59839E-02 -0.15843 3 0.10648E+00 0.76890 3 0.10012E+00 0.76890 3 0.99932E-01 0.76890 4 0.68821E-02 -0.15843 4 0.35012E+01 0.76890 4 0.63535E-01 0.76890 4 0.60629E-01 0.76890 5 0.16245E-01 -0.15843 5 0.56727E-01 0.76890 5 0.89705E-01 0.76890 5 0.25738E-01 0.76890 6 0.42045E-02 -0.15843 6 0.19452E-01 0.76890 6 0.46553E-01 0.76890 6 0.49047E-01 0.76890 7 0.39591E-03 -0.15843 7 0.55804E-02 0.76890 7 0.86497E-02 0.76890 7 0.89826E-02 0.76890 8 0.79387E-04 -0.15843 8 0.24837E-02 0.76890 8 0.17683E-02 0.76890 8 0.15945E-02 0.76890 9 0.28464E-04 -0.15843 9 0.19335E-02 0.76890 9 0.34694E-02 0.76890 9 0.35827E-02 0.76890 10 0.12333E-04 -0.15843 10 0.15127E-02 0.76890 10 0.88888E-02 0.76890 10 0.11375E-01 0.76890 11 0.73281E-06 -0.15843 11 0.33497E-02 0.76890 11 0.83549E-02 0.76890 11 0.38040E-02 0.76890 12 0.38457E-07 -0.15843 12 0.44595E-02 0.76890 12 0.59242E-02 0.76890 12 0.21012E-02 0.76890 13 0.25996E-08 -0.15843 13 0.14228E-02 0.76890 13 0.10163E-02 0.76890 13 0.82683E-03 0.76890 14 0.21077E-09 -0.15843 14 0.42718E-03 0.76890 14 0.24759E-03 0.76890 14 0.10092E-03 0.76890 15 0.21653E-10 -0.15843 15 0.48920E-04 0.76890 15 0.76092E-04 0.76890 15 0.27527E-04 0.76890 16 0.21653E-10 -0.15843 16 0.54318E-04 0.76890 16 0.82120E-05 0.76890 16 0.71990E-05 0.76890 17 0.21653E-10 -0.15843 17 0.35357E-04 0.76890 17 0.67139E-06 0.76890 17 0.65307E-06 0.76890 18 0.21653E-10 -0.15843 18 0.15226E-05 0.76890 18 0.72793E-07 0.76890 18 0.64318E-07 0.76890 19 0.21653E-10 -0.15843 19 0.61825E-05 0.76890 19 0.10440E-07 0.76890 19 0.63526E-08 0.76890 20 0.21653E-10 -0.15843 20 0.96730E-06 0.76890 20 0.12960E-08 0.76890 20 0.84502E-09 0.76890 21 0.21653E-10 -0.15843 21 0.70994E-06 0.76890 21 0.11558E-09 0.76890 21 0.81215E-10 0.76890 22 0.21653E-10 -0.15843 22 0.13032E-05 0.76890 22 0.21213E-10 0.76890 22 0.81215E-10 0.76890 23 0.21653E-10 -0.15843 23 0.19491E-06 0.76890 23 0.21213E-10 0.76890 23 0.81215E-10 0.76890 24 0.21653E-10 -0.15843 24 0.18232E-06 0.76890 24 0.21213E-10 0.76890 24 0.81215E-10 0.76890 25 0.21653E-10 -0.15843 25 0.38350E-05 0.76890 25 0.21213E-10 0.76890 25 0.81215E-10 0.76890 26 0.21653E-10 -0.15843 26 0.93409E-06 0.76890 26 0.21213E-10 0.76890 26 0.81215E-10 0.76890 27 0.21653E-10 -0.15843 27 0.73376E-06 0.76890 27 0.21213E-10 0.76890 27 0.81215E-10 0.76890 28 0.21653E-10 -0.15843 28 0.20428E-05 0.76890 28 0.21213E-10 0.76890 28 0.81215E-10 0.76890 29 0.21653E-10 -0.15843 29 0.34423E-06 0.76890 29 0.21213E-10 0.76890 29 0.81215E-10 0.76890 30 0.21653E-10 -0.15843 30 0.12105E-06 0.76890 30 0.21213E-10 0.76890 30 0.81215E-10 0.76890 31 0.21653E-10 -0.15843 31 0.24615E-06 0.76890 31 0.21213E-10 0.76890 31 0.81215E-10 0.76890 32 0.21653E-10 -0.15843 32 0.18409E-06 0.76890 32 0.21213E-10 0.76890 32 0.81215E-10 0.76890 33 0.21653E-10 -0.15843 33 0.91085E-07 0.76890 33 0.21213E-10 0.76890 33 0.81215E-10 0.76890 34 0.21653E-10 -0.15843 34 0.83393E-07 0.76890 34 0.21213E-10 0.76890 34 0.81215E-10 0.76890 35 0.21653E-10 -0.15843 35 0.13654E-07 0.76890 35 0.21213E-10 0.76890 35 0.81215E-10 0.76890 36 0.21653E-10 -0.15843 36 0.12289E-08 0.76890 36 0.21213E-10 0.76890 36 0.81215E-10 0.76890 37 0.21653E-10 -0.15843 37 0.25174E-07 0.76890 37 0.21213E-10 0.76890 37 0.81215E-10 0.76890 38 0.21653E-10 -0.15843 38 0.26054E-09 0.76890 38 0.21213E-10 0.76890 38 0.81215E-10 0.76890 39 0.21653E-10 -0.15843 39 0.15368E-09 0.76890 39 0.21213E-10 0.76890 39 0.81215E-10 0.76890 40 0.21653E-10 -0.15843 40 0.13918E-09 0.76890 40 0.21213E-10 0.76890 40 0.81215E-10 0.76890 41 0.21653E-10 -0.15843 41 0.13330E-09 0.76890 41 0.21213E-10 0.76890 41 0.81215E-10 0.76890 42 0.21653E-10 -0.15843 42 0.13221E-09 0.76890 42 0.21213E-10 0.76890 42 0.81215E-10 0.76890 43 0.21653E-10 -0.15843 43 0.13208E-09 0.76890 43 0.21213E-10 0.76890 43 0.81215E-10 0.76890 44 0.21653E-10 -0.15843 44 0.14326E-09 0.76890 44 0.21213E-10 0.76890 44 0.81215E-10 0.76890 45 0.21653E-10 -0.15843 45 0.18506E-09 0.76890 45 0.21213E-10 0.76890 45 0.81215E-10 0.76890 46 0.21653E-10 -0.15843 46 0.12095E-09 0.76890 46 0.21213E-10 0.76890 46 0.81215E-10 0.76890 47 0.21653E-10 -0.15843 47 0.35926E-10 0.76890 47 0.21213E-10 0.76890 47 0.81215E-10 0.76890 1 0.10828E+00 -0.15843 1 0.37518E+00 0.76890 1 0.53377E+00 0.76890 1 0.53638E+00 0.76890 2 0.38804E-01 -0.15843 2 0.21655E+00 0.76890 2 0.24353E+00 0.76890 2 0.24408E+00 0.76890 3 0.59839E-02 -0.15843 3 0.10648E+00 0.76890 3 0.10012E+00 0.76890 3 0.99932E-01 0.76890 4 0.68821E-02 -0.15843 4 0.35012E+01 0.76890 4 0.63535E-01 0.76890 4 0.60629E-01 0.76890 5 0.16245E-01 -0.15843 5 0.56727E-01 0.76890 5 0.89705E-01 0.76890 5 0.25738E-01 0.76890 6 0.42045E-02 -0.15843 6 0.19452E-01 0.76890 6 0.46553E-01 0.76890 6 0.49047E-01 0.76890 7 0.39591E-03 -0.15843 7 0.55804E-02 0.76890 7 0.86497E-02 0.76890 7 0.89826E-02 0.76890 8 0.79387E-04 -0.15843 8 0.24837E-02 0.76890 8 0.17683E-02 0.76890 8 0.15945E-02 0.76890 9 0.28464E-04 -0.15843 9 0.19335E-02 0.76890 9 0.34694E-02 0.76890 9 0.35827E-02 0.76890 10 0.12333E-04 -0.15843 10 0.15127E-02 0.76890 10 0.88888E-02 0.76890 10 0.11375E-01 0.76890 11 0.73281E-06 -0.15843 11 0.33497E-02 0.76890 11 0.83549E-02 0.76890 11 0.38040E-02 0.76890 12 0.38457E-07 -0.15843 12 0.44595E-02 0.76890 12 0.59242E-02 0.76890 12 0.21012E-02 0.76890 13 0.25996E-08 -0.15843 13 0.14228E-02 0.76890 13 0.10163E-02 0.76890 13 0.82683E-03 0.76890 14 0.21077E-09 -0.15843 14 0.42718E-03 0.76890 14 0.24759E-03 0.76890 14 0.10092E-03 0.76890 15 0.21653E-10 -0.15843 15 0.48920E-04 0.76890 15 0.76092E-04 0.76890 15 0.27527E-04 0.76890 16 0.21653E-10 -0.15843 16 0.54318E-04 0.76890 16 0.82120E-05 0.76890 16 0.71990E-05 0.76890 17 0.21653E-10 -0.15843 17 0.35357E-04 0.76890 17 0.67139E-06 0.76890 17 0.65307E-06 0.76890 18 0.21653E-10 -0.15843 18 0.15226E-05 0.76890 18 0.72793E-07 0.76890 18 0.64318E-07 0.76890 19 0.21653E-10 -0.15843 19 0.61825E-05 0.76890 19 0.10440E-07 0.76890 19 0.63526E-08 0.76890 20 0.21653E-10 -0.15843 20 0.96730E-06 0.76890 20 0.12960E-08 0.76890 20 0.84502E-09 0.76890 21 0.21653E-10 -0.15843 21 0.70994E-06 0.76890 21 0.11558E-09 0.76890 21 0.81215E-10 0.76890 22 0.21653E-10 -0.15843 22 0.13032E-05 0.76890 22 0.21213E-10 0.76890 22 0.81215E-10 0.76890 23 0.21653E-10 -0.15843 23 0.19491E-06 0.76890 23 0.21213E-10 0.76890 23 0.81215E-10 0.76890 24 0.21653E-10 -0.15843 24 0.18232E-06 0.76890 24 0.21213E-10 0.76890 24 0.81215E-10 0.76890 25 0.21653E-10 -0.15843 25 0.38350E-05 0.76890 25 0.21213E-10 0.76890 25 0.81215E-10 0.76890 26 0.21653E-10 -0.15843 26 0.93409E-06 0.76890 26 0.21213E-10 0.76890 26 0.81215E-10 0.76890 27 0.21653E-10 -0.15843 27 0.73376E-06 0.76890 27 0.21213E-10 0.76890 27 0.81215E-10 0.76890 28 0.21653E-10 -0.15843 28 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0.42812E-10 -0.06051 197 0.16853E-10 0.42095 197 0.28592E-04 0.61639 197 0.66341E-04 0.63552 198 0.42812E-10 -0.06051 198 0.16853E-10 0.42095 198 0.29400E-05 0.61639 198 0.45014E-03 0.63552 199 0.42812E-10 -0.06051 199 0.16853E-10 0.42095 199 0.14293E-05 0.61639 199 0.24093E-03 0.63552 200 0.42812E-10 -0.06051 200 0.16853E-10 0.42095 200 0.11036E-05 0.61639 200 0.23412E-02 0.63552 bcgsolve_all: 9 200 0.2341E-02