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[求助]
"starting and expected charges differ"有蟲友碰到過這個(gè)錯(cuò)誤嗎？ 已有1人參與
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如題。 最近在算一個(gè)奇數(shù)電子體系。scf計(jì)算沒問題，nscf計(jì)算一直報(bào)錯(cuò)。 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 6 from potinit : error # 1 starting and expected charges differ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 不知哪位高人知道如何解決？ 附scf和nscf計(jì)算的輸入文件。 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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感謝參與，應(yīng)助指數(shù) +1
ljw4010: 金幣+1, 謝謝指導(dǎo)解答！ 2014-11-08 10:02:34
liqizuiyang: 金幣+30, ★有幫助 2014-11-10 14:52:00
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看一下：http://trac-foundry.lbl.gov/trac ... potinit.f90?rev=527 你的問題出現(xiàn)在第184行，是由于電荷數(shù)設(shè)置問題，如果設(shè)置tot_charge應(yīng)該有幫助。 |
3樓2014-11-07 21:41:33
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