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callen123金蟲(chóng) (小有名氣)
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[求助]
vasp計(jì)算graphite armchair和zigzag結(jié)構(gòu)
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VASP計(jì)算graphite的armchair和zigzag結(jié)構(gòu)，均報(bào)錯(cuò)。設(shè)置磁矩mag，兩個(gè)都按總磁矩0計(jì)算，edge H飽和原子磁矩依次1 -1。發(fā)現(xiàn)KPOINTS增大后有些依然報(bào)錯(cuò)，求大神該體系該注意哪些參數(shù)設(shè)置？磁矩需怎么設(shè)？多謝��！ ------------------------------------------------------------------------------------------------------------- N E dE d eps ncg rms rms(c) DAV: 1 0.505719062344E+04 0.50572E+04 -0.30513E+05 3864 0.117E+03 DAV: 2 -0.109795890700E+04 -0.61551E+04 -0.59244E+04 5204 0.302E+02 DAV: 3 -0.182568366407E+04 -0.72772E+03 -0.72154E+03 4472 0.106E+02 DAV: 4 -0.184935031459E+04 -0.23667E+02 -0.23579E+02 4808 0.221E+01 DAV: 5 -0.185020624592E+04 -0.85593E+00 -0.85517E+00 5120 0.353E+00 0.663E+01 DAV: 6 -0.174171315527E+04 0.10849E+03 -0.12224E+02 4088 0.141E+01 0.370E+01 DAV: 7 -0.171739633399E+04 0.24317E+02 -0.97649E+01 4272 0.120E+01 0.154E+01 DAV: 8 -0.172439729917E+04 -0.70010E+01 -0.10221E+01 4352 0.428E+00 0.766E+00 DAV: 9 -0.172741046938E+04 -0.30132E+01 -0.13202E+00 4448 0.164E+00 0.302E+00 DAV: 10 -0.172831409945E+04 -0.90363E+00 -0.33901E-01 4312 0.858E-01 0.106E+00 DAV: 11 -0.172861946147E+04 -0.30536E+00 -0.93359E-02 4320 0.393E-01 0.657E-01 DAV: 12 -0.172894155078E+04 -0.32209E+00 -0.10498E-01 4240 0.365E-01 0.412E-01 DAV: 13 -0.172912046885E+04 -0.17892E+00 -0.11948E-01 4344 0.343E-01 0.207E-01 DAV: 14 -0.172910360310E+04 0.16866E-01 -0.26184E-02 4128 0.182E-01 0.140E-01 DAV: 15 -0.172909826338E+04 0.53397E-02 -0.48748E-03 4184 0.960E-02 0.100E-01 DAV: 16 -0.172914038013E+04 -0.42117E-01 -0.33118E-03 3848 0.816E-02 0.929E-02 DAV: 17 -0.173619823868E+04 -0.70579E+01 -0.17034E+00 3824 0.153E-01BRMIX: very serious problems the old and the new charge density differ old charge density: 736.99422 new 738.06072 0.790E-01 DAV: 18 -0.942593041159E+04 -0.76897E+04 -0.11873E+03 4736 0.113E+00BRMIX: very serious problems the old and the new charge density differ old charge density: 738.06072 new 742.99825 0.130E+01 DAV: 19 -0.314142466587E+05 -0.21988E+05 -0.40985E+02 4504 0.255E+01BRMIX: very serious problems the old and the new charge density differ old charge density: 742.99825 new 739.56450 0.179E+01 DAV: 20 -0.107095400637E+06 -0.75681E+05 -0.11268E+03 4048 0.307E+01BRMIX: very serious problems the old and the new charge density differ old charge density: 739.56450 new 744.79603 0.215E+01 DAV: 21 -0.834099953708E+05 0.23685E+05 -0.16453E+03 4168 0.387E+01BRMIX: very serious problems the old and the new charge density differ old charge density: 744.79603 new 745.51206 0.182E+01 DAV: 22 -0.233198520163E+05 0.60090E+05 -0.38574E+03 4280 0.502E+01BRMIX: very serious problems the old and the new charge density differ old charge density: 745.51206 new 735.41929 0.289E+01 DAV: 23 -0.451488838854E+05 -0.21829E+05 -0.37736E+03 4236 0.968E+01BRMIX: very serious problems the old and the new charge density differ old charge density: 735.41929 new 718.23823 |
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