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liqizuiyang木虫 (著名写手)
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[求助]
"starting and expected charges differ"有虫友碰到过这个错误吗？ 已有1人参与
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如题。 最近在算一个奇数电子体系。scf计算没问题，nscf计算一直报错。 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 6 from potinit : error # 1 starting and expected charges differ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 不知哪位高人知道如何解决？ 附scf和nscf计算的输入文件。 scf.in ---------------------------------------------------------------------------------- &CONTROL prefix = 'pristine' calculation = 'scf' restart_mode = 'from_scratch' pseudo_dir = './' outdir = './' wfcdir = './' verbosity = 'high' wf_collect = .TRUE. / &SYSTEM ibrav = 0 celldm(1) = 1.889726125 ntyp = 3 nat = 16 ecutwfc = 60 force_symmorphic = .TRUE. occupations = 'smearing' smearing = 'gaussian' degauss = 0.02 nbnd = 36 nspin = 2 starting_magnetization(1) = 0.0 starting_magnetization(2) = 0.0 starting_magnetization(3) = 0.3 / &ELECTRONS electron_maxstep = 250 conv_thr = 1.0d-10 mixing_mode = 'plain' mixing_beta = 0.7 mixing_ndim = 8 diagonalization = 'david' diago_david_ndim = 4 diago_full_acc = .TRUE. / ATOMIC_SPECIES O 15.999 O.pbe-mt_fhi.UPF Mg 24.3 Mg.pbe-mt_fhi.UPF Sc 44.956 Sc.pbe-mt_fhi.UPF CELL_PARAMETERS {alat} 4.305914683 4.305914683 0.000000000 0.000000000 4.305914683 4.305914683 4.305914683 0.000000000 4.305914683 ATOMIC_POSITIONS {crystal} O 0.250000000 0.250000000 0.250000000 O 0.740711820 0.259288180 0.259288180 O 0.259288180 0.740711820 0.259288180 O 0.740711820 0.740711820 0.259288180 O 0.259288180 0.259288180 0.740711820 O 0.740711820 0.259288180 0.740711820 O 0.259288180 0.740711820 0.740711820 O 0.750000000 0.750000000 0.750000000 Mg 0.500000000 0.000000000 0.000000000 Mg 0.000000000 0.500000000 0.000000000 Mg 0.500000000 0.500000000 0.000000000 Mg 0.000000000 0.000000000 0.500000000 Mg 0.500000000 0.000000000 0.500000000 Mg 0.000000000 0.500000000 0.500000000 Mg 0.500000000 0.500000000 0.500000000 Sc 0.000000000 0.000000000 0.000000000 K_POINTS {automatic} 6 6 6 0 0 0 nscf.in ---------------------------------------------------------------------- &CONTROL prefix = 'pristine' calculation = 'nscf' restart_mode = 'from_scratch' pseudo_dir = './' outdir = './' wfcdir = './' verbosity = 'high' wf_collect = .TRUE. / &SYSTEM ibrav = 0 celldm(1) = 1.889726125 ntyp = 3 nat = 16 ecutwfc = 60 force_symmorphic = .TRUE. occupations = 'smearing' smearing = 'gaussian' degauss = 0.02 nbnd = 480 nspin = 2 / &ELECTRONS electron_maxstep = 250 conv_thr = 1.0d-10 mixing_mode = 'plain' mixing_beta = 0.7 mixing_ndim = 8 diagonalization = 'cg' diago_david_ndim = 4 diago_full_acc = .TRUE. / ATOMIC_SPECIES Mg 24.3 Mg.pbe-mt_fhi.UPF O 15.999 O.pbe-mt_fhi.UPF Sc 44.956 Sc.pbe-mt_fhi.UPF CELL_PARAMETERS {alat} 4.305914683 4.305914683 0.000000000 0.000000000 4.305914683 4.305914683 4.305914683 0.000000000 4.305914683 ATOMIC_POSITIONS {crystal} O 0.250000000 0.250000000 0.250000000 O 0.740711820 0.259288180 0.259288180 O 0.259288180 0.740711820 0.259288180 O 0.740711820 0.740711820 0.259288180 O 0.259288180 0.259288180 0.740711820 O 0.740711820 0.259288180 0.740711820 O 0.259288180 0.740711820 0.740711820 O 0.750000000 0.750000000 0.750000000 Mg 0.500000000 0.000000000 0.000000000 Mg 0.000000000 0.500000000 0.000000000 Mg 0.500000000 0.500000000 0.000000000 Mg 0.000000000 0.000000000 0.500000000 Mg 0.500000000 0.000000000 0.500000000 Mg 0.000000000 0.500000000 0.500000000 Mg 0.500000000 0.500000000 0.500000000 Sc 0.000000000 0.000000000 0.000000000 K_POINTS {automatic} 6 6 6 0 0 0 |
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感谢参与，应助指数 +1
ljw4010: 金币+1, 谢谢指导解答！ 2014-11-08 10:02:34
liqizuiyang: 金币+30, ★有帮助 2014-11-10 14:52:00
感谢参与，应助指数 +1
ljw4010: 金币+1, 谢谢指导解答！ 2014-11-08 10:02:34
liqizuiyang: 金币+30, ★有帮助 2014-11-10 14:52:00
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看一下：http://trac-foundry.lbl.gov/trac ... potinit.f90?rev=527 你的问题出现在第184行，是由于电荷数设置问题，如果设置tot_charge应该有帮助。 |
3楼2014-11-07 21:41:33
2楼2014-11-07 21:36:05
liqizuiyang
木虫 (著名写手)
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