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caqhero金虫 (正式写手)
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[求助]
siesta 赝势文件 测试 出现的错误怎么解决？
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我按照 siesta ATOM 教程中编译 赝势文件，然后进行测试，但是 测试这一步老是出现下面的错误。请问这时怎么回事？编译的文件时 Tutorial 下的Si例子。以下是 输出文件的 内容： ATM Version 3.2.8 (2008/04/29) # # All-electron calculations for a series of Si configurations # ATM3 9-DEC-11 Si Test -- GS 3s2 3p2 &v&d ------------------------------------------------------------ Si all electron calculation --------------------------- correlation = ca nonspin-polarized nuclear charge = 14.000000 number of core orbitals = 3 number of valence orbitals = 2 electronic charge = 14.000000 ionic charge = 0.000000 input data for orbitals i n l s j occ 1 1 0 0.0 0.0 2.0000 2 2 0 0.0 0.0 2.0000 3 2 1 0.0 0.0 6.0000 4 3 0 0.0 0.0 2.0000 5 3 1 0.0 0.0 2.0000 radial grid parameters r(1) = .0 , r(2) =0.223E-05 , ... , r(1075) = 119.814 a = 6.000 b = 80.000 Setting up initial charge Setting up ionic potential n = 1 l = 0 s = 0.0 a extr 2.691 r extr 0.073 r zero r 90/99 % 0.199 0.324 n = 2 l = 0 s = 0.0 a extr 0.634 -1.373 r extr 0.057 0.458 r zero 0.153 r 90/99 % 0.903 1.348 n = 2 l = 1 s = 0.0 a extr 1.308 r extr 0.388 r zero r 90/99 % 0.903 1.435 n = 3 l = 0 s = 0.0 a extr 0.181 -0.345 0.737 r extr 0.056 0.384 1.778 r zero 0.150 0.724 r 90/99 % 3.315 4.884 n = 3 l = 1 s = 0.0 a extr 0.264 -0.620 r extr 0.316 2.146 r zero 0.718 r 90/99 % 4.475 6.759 Total number of iterations needed for electron screening potential is 19 Si output data for orbitals ---------------------------- nl s occ eigenvalue kinetic energy pot energy 1s 0.0 2.0000 -130.36911240 183.01377616 -378.73491463 2s 0.0 2.0000 -10.14892694 25.89954259 -71.62102169 2p 0.0 6.0000 -7.02876268 24.42537874 -68.74331203 3s 0.0 2.0000 -0.79662742 3.23745215 -17.68692611 &v 3p 0.0 2.0000 -0.30705179 2.06135782 -13.62572515 &v ---------------------------- &v total energies -------------- sum of eigenvalues = -325.41601319 kinetic energy from ek = 574.97652987 el-ion interaction energy = -1375.79704736 el-el interaction energy = 263.53000478 vxc correction = -51.65548902 virial correction = 1.40727510 exchange + corr energy = -39.09343554 kinetic energy from ev = 574.97651364 potential energy = -1151.36047812 --------------------------------------------- total energy = -576.38396448 virial theorem(nonrelativistic) -------------- kinetic energy * 2 = 1149.95302727 potential energy = -1151.36047812 virial correction = 1.40727510 --------------------------------------------- virial sum = -0.00017575 ATM3 9-DEC-11 Si Test -- 3s2 3p1 3d1 &v&d ------------------------------------------------------------ Si all electron calculation --------------------------- correlation = ca nonspin-polarized nuclear charge = 14.000000 number of core orbitals = 3 number of valence orbitals = 3 electronic charge = 14.000000 ionic charge = 0.000000 input data for orbitals i n l s j occ 1 1 0 0.0 0.0 2.0000 2 2 0 0.0 0.0 2.0000 3 2 1 0.0 0.0 6.0000 4 3 0 0.0 0.0 2.0000 5 3 1 0.0 0.0 1.0000 6 3 2 0.0 0.0 1.0000 radial grid parameters r(1) = .0 , r(2) =0.223E-05 , ... , r(1075) = 119.814 a = 6.000 b = 80.000 n = 1 l = 0 s = 0.0 a extr 2.691 r extr 0.073 r zero r 90/99 % 0.199 0.324 n = 2 l = 0 s = 0.0 a extr 0.635 -1.373 r extr 0.057 0.457 r zero 0.153 r 90/99 % 0.903 1.348 n = 2 l = 1 s = 0.0 a extr 1.309 r extr 0.387 r zero r 90/99 % 0.903 1.417 n = 3 l = 0 s = 0.0 a extr 0.189 -0.360 0.758 r extr 0.056 0.383 1.744 r zero 0.150 0.722 r 90/99 % 3.153 4.531 n = 3 l = 1 s = 0.0 a extr 0.292 -0.662 r extr 0.315 2.036 r zero 0.714 r 90/99 % 3.949 5.891 n = 3 l = 2 s = 0.0 a extr 0.330 r extr 5.580 r zero r 90/99 % 12.787 18.839 Total number of iterations needed for electron screening potential is 21 Si output data for orbitals ---------------------------- nl s occ eigenvalue kinetic energy pot energy 1s 0.0 2.0000 -130.76444967 183.01571856 -378.73698888 2s 0.0 2.0000 -10.52561363 25.92966440 -71.66180590 2p 0.0 6.0000 -7.40704525 24.46245154 -68.79916932 3s 0.0 2.0000 -1.08185979 3.53885995 -18.40569837 &v 3p 0.0 1.0000 -0.55548539 2.49959581 -14.93761602 &v 3d 0.0 1.0000 -0.04845556 0.32911715 -5.03432730 &v ---------------------------- &v total energies -------------- sum of eigenvalues = -329.79005863 kinetic energy from ek = 574.57190798 el-ion interaction energy = -1370.37594551 el-el interaction energy = 258.62865061 vxc correction = -51.24330659 virial correction = 1.38108757 exchange + corr energy = -38.77775183 kinetic energy from ev = 574.57189225 potential energy = -1150.52504673 --------------------------------------------- total energy = -575.95315448 virial theorem(nonrelativistic) -------------- kinetic energy * 2 = 1149.14378450 potential energy = -1150.52504673 virial correction = 1.38108757 --------------------------------------------- virial sum = -0.00017466 ATM3 9-DEC-11 Si Test -- 3s1 3p3 &v&d ------------------------------------------------------------ Si all electron calculation --------------------------- correlation = ca nonspin-polarized nuclear charge = 14.000000 number of core orbitals = 3 number of valence orbitals = 2 electronic charge = 14.000000 ionic charge = 0.000000 input data for orbitals i n l s j occ 1 1 0 0.0 0.0 2.0000 2 2 0 0.0 0.0 2.0000 3 2 1 0.0 0.0 6.0000 4 3 0 0.0 0.0 1.0000 5 3 1 0.0 0.0 3.0000 radial grid parameters r(1) = .0 , r(2) =0.223E-05 , ... , r(1075) = 119.814 a = 6.000 b = 80.000 n = 1 l = 0 s = 0.0 a extr 2.691 r extr 0.073 r zero r 90/99 % 0.199 0.324 n = 2 l = 0 s = 0.0 a extr 0.634 -1.373 r extr 0.057 0.458 r zero 0.153 r 90/99 % 0.903 1.348 n = 2 l = 1 s = 0.0 a extr 1.308 r extr 0.388 r zero r 90/99 % 0.903 1.417 n = 3 l = 0 s = 0.0 a extr 0.184 -0.351 0.744 r extr 0.056 0.383 1.762 r zero 0.150 0.723 r 90/99 % 3.274 4.763 n = 3 l = 1 s = 0.0 a extr 0.273 -0.633 r extr 0.316 2.103 r zero 0.716 r 90/99 % 4.310 6.510 Total number of iterations needed for electron screening potential is 20 Si output data for orbitals ---------------------------- nl s occ eigenvalue kinetic energy pot energy 1s 0.0 2.0000 -130.48821164 183.02402381 -378.74550082 2s 0.0 2.0000 -10.26552860 25.91370595 -71.64167558 2p 0.0 6.0000 -7.14428412 24.44076009 -68.76850670 3s 0.0 1.0000 -0.85138783 3.35438895 -17.96219240 &v 3p 0.0 3.0000 -0.34906822 2.20374342 -14.05806014 &v ---------------------------- &v total energies -------------- sum of eigenvalues = -326.27177771 kinetic energy from ek = 574.48563929 el-ion interaction energy = -1373.52176585 el-el interaction energy = 262.14896313 vxc correction = -51.53356136 virial correction = 1.40207077 exchange + corr energy = -39.00068871 kinetic energy from ev = 574.48562324 potential energy = -1150.37349143 --------------------------------------------- total energy = -575.88786819 virial theorem(nonrelativistic) -------------- kinetic energy * 2 = 1148.97124648 potential energy = -1150.37349143 virial correction = 1.40207077 --------------------------------------------- virial sum = -0.00017419 ATM3 9-DEC-11 Si Test -- 3s1 3p2 3d1 &v&d ------------------------------------------------------------ Si all electron calculation --------------------------- correlation = ca nonspin-polarized nuclear charge = 14.000000 number of core orbitals = 3 number of valence orbitals = 3 electronic charge = 14.000000 ionic charge = 0.000000 input data for orbitals i n l s j occ 1 1 0 0.0 0.0 2.0000 2 2 0 0.0 0.0 2.0000 3 2 1 0.0 0.0 6.0000 4 3 0 0.0 0.0 1.0000 5 3 1 0.0 0.0 2.0000 6 3 2 0.0 0.0 1.0000 radial grid parameters r(1) = .0 , r(2) =0.223E-05 , ... , r(1075) = 119.814 a = 6.000 b = 80.000 n = 1 l = 0 s = 0.0 a extr 2.691 r extr 0.073 r zero r 90/99 % 0.199 0.324 n = 2 l = 0 s = 0.0 a extr 0.635 -1.373 r extr 0.057 0.457 r zero 0.153 r 90/99 % 0.903 1.348 n = 2 l = 1 s = 0.0 a extr 1.309 r extr 0.387 r zero r 90/99 % 0.903 1.417 n = 3 l = 0 s = 0.0 a extr 0.192 -0.364 0.762 r extr 0.056 0.383 1.732 r zero 0.150 0.721 r 90/99 % 3.114 4.475 n = 3 l = 1 s = 0.0 a extr 0.299 -0.669 r extr 0.315 2.011 r zero 0.712 r 90/99 % 3.900 5.745 n = 3 l = 2 s = 0.0 a extr 0.344 r extr 4.649 r zero r 90/99 % 12.012 18.374 Total number of iterations needed for electron screening potential is 20 Si output data for orbitals ---------------------------- nl s occ eigenvalue kinetic energy pot energy 1s 0.0 2.0000 -130.86036080 183.02722611 -378.74887981 2s 0.0 2.0000 -10.61802923 25.94565324 -71.68500114 2p 0.0 6.0000 -7.49834892 24.47973038 -68.82727401 3s 0.0 1.0000 -1.11431858 3.62997498 -18.60814710 &v 3p 0.0 2.0000 -0.57973855 2.59768801 -15.20572193 &v 3d 0.0 1.0000 -0.04775010 0.39529532 -5.51028818 &v ---------------------------- &v total energies -------------- sum of eigenvalues = -330.26841934 kinetic energy from ek = 574.04478733 el-ion interaction energy = -1368.36128513 el-el interaction energy = 257.59551600 vxc correction = -51.14293776 virial correction = 1.37767503 exchange + corr energy = -38.70162208 kinetic energy from ev = 574.04477155 potential energy = -1149.46739121 --------------------------------------------- total energy = -575.42261966 virial theorem(nonrelativistic) -------------- kinetic energy * 2 = 1148.08954311 potential energy = -1149.46739121 virial correction = 1.37767503 --------------------------------------------- virial sum = -0.00017308 ATM3 9-DEC-11 Si Test -- 3s0 3p3 3d1 &v&d ------------------------------------------------------------ Si all electron calculation --------------------------- correlation = ca nonspin-polarized nuclear charge = 14.000000 number of core orbitals = 3 number of valence orbitals = 3 electronic charge = 14.000000 ionic charge = 0.000000 input data for orbitals i n l s j occ 1 1 0 0.0 0.0 2.0000 2 2 0 0.0 0.0 2.0000 3 2 1 0.0 0.0 6.0000 4 3 0 0.0 0.0 0.0000 5 3 1 0.0 0.0 3.0000 6 3 2 0.0 0.0 1.0000 radial grid parameters r(1) = .0 , r(2) =0.223E-05 , ... , r(1075) = 119.814 a = 6.000 b = 80.000 n = 1 l = 0 s = 0.0 a extr 2.691 r extr 0.073 r zero r 90/99 % 0.199 0.324 n = 2 l = 0 s = 0.0 a extr 0.635 -1.374 r extr 0.057 0.457 r zero 0.153 r 90/99 % 0.903 1.348 n = 2 l = 1 s = 0.0 a extr 1.309 r extr 0.387 r zero r 90/99 % 0.903 1.417 n = 3 l = 0 s = 0.0 a extr 0.194 -0.368 0.766 r extr 0.056 0.383 1.721 r zero 0.150 0.720 r 90/99 % 3.075 4.475 n = 3 l = 1 s = 0.0 a extr 0.304 -0.675 r extr 0.314 1.989 r zero 0.710 r 90/99 % 3.803 5.674 n = 3 l = 2 s = 0.0 a extr 0.361 r extr 4.098 r zero r 90/99 % 11.426 17.698 Total number of iterations needed for electron screening potential is 20 Si output data for orbitals ---------------------------- nl s occ eigenvalue kinetic energy pot energy 1s 0.0 2.0000 -130.95027857 183.03915795 -378.76120558 2s 0.0 2.0000 -10.70516925 25.96093925 -71.70729314 2p 0.0 6.0000 -7.58425612 24.49595898 -68.85384384 3s 0.0 0.0000 -1.14358268 3.71462770 -18.79448683 &v 3p 0.0 3.0000 -0.60149474 2.68964512 -15.45326805 &v 3d 0.0 1.0000 -0.04725203 0.46423687 -5.97423039 &v ---------------------------- &v total energies -------------- sum of eigenvalues = -330.66816859 kinetic energy from ek = 573.50912055 el-ion interaction energy = -1366.39409504 el-el interaction energy = 256.63623143 vxc correction = -51.05564112 virial correction = 1.37495310 exchange + corr energy = -38.63546911 kinetic energy from ev = 573.50910471 potential energy = -1148.39333272 --------------------------------------------- total energy = -574.88422802 virial theorem(nonrelativistic) -------------- kinetic energy * 2 = 1147.01820942 potential energy = -1148.39333272 virial correction = 1.37495310 --------------------------------------------- virial sum = -0.00017021 # # Pseudopotential test calculations # &d total energy differences in series &d 1 2 3 4 5 &d 1 0.0000 &d 2 0.4308 0.0000 &d 3 0.4961 0.0653 0.0000 &d 4 0.9613 0.5305 0.4652 0.0000 &d 5 1.4997 1.0689 1.0036 0.5384 0.0000 *----- End of series ----* spdfg &d&v ATM3 9-DEC-11 Si Test -- GS 3s2 3p2 &v&d ------------------------------------------------------------ Si pseudopotential test ----------------------- correlation = ca nonspin-polarized nuclear charge = 4.000000 number of core orbitals = 0 number of valence orbitals = 2 electronic charge = 4.000000 ionic charge = 0.000000 input data for orbitals i n l s j occ 1 1 0 0.0 0.0 2.0000 2 2 1 0.0 0.0 2.0000 Setting up ionic potential Si ca rel nc pseudopotential read from tape ATM3 9-DEC-11 Troullier-Martins 3s 2.00r r= 1.89/3p 2.00r r= 1.89/3d 0.00r r= 1.89/4f 0.00r r= 1.89/ radial grid parameters r(1) = .0 , r(2) =-.47-192 , ... , r(1075) =119.81 ****** Error in splift ierr = 3 stop parameter =423 请大侠们指点。多谢！ |
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2楼2017-03-27 15:01:16
