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MrTemorrow铁虫 (小有名气)
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[求助]
计算能带时优化步数过多
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大家好，正常情况下计算能带时跑7-8步就结束了，而我现在算这个材料算能带时跑了四十多步，有谁知道是怎么回事吗？求告知？一下是我计算能带的INCAR,和输出信息。 INCAR: ISTART = 1 ICHAR = 11 PREC = Normal ENCUT = 500 EDIFF = 1E-5 EDIFFG = -0.01 # NSW = 300 # IBRION = 2 # ISIF = 3 ISPIN = 2 # ISMEAR = 1 LWAVE= F LCHARG=F LVHAR = T GGA = PE LORBIT=11 ICORELEVEL = 1 NPAR=4 IVDW = 10 LREAL= Auto NELMIN = 6 log: N E dE d eps ncg rms rms(c) DAV: 1 0.424951759484E+03 0.42495E+03 -0.19466E+04 14400 0.110E+03 DAV: 2 0.364836063499E+01 -0.42130E+03 -0.39618E+03 16184 0.270E+02 DAV: 3 -0.491455190355E+02 -0.52794E+02 -0.50368E+02 20256 0.101E+02 DAV: 4 -0.516043014934E+02 -0.24588E+01 -0.24163E+01 18544 0.238E+01 DAV: 5 -0.516924716120E+02 -0.88170E-01 -0.88020E-01 21656 0.432E+00 0.225E+01 DAV: 6 -0.618424586594E+02 -0.10150E+02 -0.98059E+01 20120 0.103E+02 0.477E+01 DAV: 7 -0.468022273101E+02 0.15040E+02 -0.52182E+01 20712 0.107E+02 0.198E+01 DAV: 8 -0.479601130695E+02 -0.11579E+01 -0.35665E+01 22264 0.677E+01 0.254E+01 DAV: 9 -0.486140727393E+02 -0.65396E+00 -0.43308E+01 23864 0.577E+01 0.247E+01 DAV: 10 -0.454119169054E+02 0.32022E+01 -0.41401E+01 23680 0.449E+01 0.147E+01 DAV: 11 -0.479514014430E+02 -0.25395E+01 -0.17035E+01 22968 0.334E+01 0.177E+01 DAV: 12 -0.446613844617E+02 0.32900E+01 -0.16550E+01 22504 0.241E+01 0.675E+00 DAV: 13 -0.450037868639E+02 -0.34240E+00 -0.42800E-01 18280 0.360E+00 0.688E+00 DAV: 14 -0.454356016749E+02 -0.43181E+00 -0.50692E-01 21536 0.635E+00 0.490E+00 DAV: 15 -0.455834282174E+02 -0.14783E+00 -0.93767E-02 20672 0.207E+00 0.493E+00 DAV: 16 -0.461036911794E+02 -0.52026E+00 -0.34824E-01 21112 0.539E+00 0.328E+00 DAV: 17 -0.469975592175E+02 -0.89387E+00 -0.55825E-01 19968 0.580E+00 0.234E+00 DAV: 18 -0.475526846041E+02 -0.55513E+00 -0.28991E-01 19296 0.376E+00 0.186E+00 DAV: 19 -0.483491942350E+02 -0.79651E+00 -0.48703E-01 17856 0.386E+00 0.144E+00 DAV: 20 -0.487158853374E+02 -0.36669E+00 -0.26252E-01 18056 0.305E+00 0.137E+00 DAV: 21 -0.488322181293E+02 -0.11633E+00 -0.47828E-02 18088 0.143E+00 0.116E+00 DAV: 22 -0.489770860728E+02 -0.14487E+00 -0.43238E-02 19928 0.158E+00 0.101E+00 DAV: 23 -0.490898321052E+02 -0.11275E+00 -0.40168E-02 20096 0.161E+00 0.678E-01 DAV: 24 -0.491553158914E+02 -0.65484E-01 -0.28775E-02 20240 0.138E+00 0.638E-01 DAV: 25 -0.492305612811E+02 -0.75245E-01 -0.37973E-02 20992 0.149E+00 0.443E-01 DAV: 26 -0.492583754636E+02 -0.27814E-01 -0.24044E-02 17664 0.701E-01 0.501E-01 DAV: 27 -0.492698716194E+02 -0.11496E-01 -0.54138E-03 16184 0.313E-01 0.446E-01 DAV: 28 -0.492717681481E+02 -0.18965E-02 -0.68114E-03 16448 0.582E-01 0.282E-01 DAV: 29 -0.492795916069E+02 -0.78235E-02 -0.17345E-03 20696 0.262E-01 0.257E-01 DAV: 30 -0.492835898820E+02 -0.39983E-02 -0.16425E-03 21296 0.399E-01 0.197E-01 DAV: 31 -0.492941287458E+02 -0.10539E-01 -0.64570E-03 19704 0.663E-01 0.243E-01 DAV: 32 -0.493248794994E+02 -0.30751E-01 -0.38299E-03 19560 0.422E-01 0.124E-01 DAV: 33 -0.493316790336E+02 -0.67995E-02 -0.62747E-04 18568 0.172E-01 0.133E-01 DAV: 34 -0.493416221557E+02 -0.99431E-02 -0.32279E-04 18416 0.127E-01 0.107E-01 DAV: 35 -0.493528655312E+02 -0.11243E-01 -0.72372E-04 20232 0.217E-01 0.629E-02 DAV: 36 -0.493603187924E+02 -0.74533E-02 -0.39075E-04 18712 0.936E-02 0.674E-02 DAV: 37 -0.493634984948E+02 -0.31797E-02 -0.78883E-05 16064 0.654E-02 0.483E-02 DAV: 38 -0.493748828919E+02 -0.11384E-01 -0.66368E-04 18864 0.165E-01 0.350E-02 DAV: 39 -0.493806085999E+02 -0.57257E-02 -0.29498E-04 16560 0.560E-02 0.272E-02 DAV: 40 -0.493812184917E+02 -0.60989E-03 -0.20556E-05 13784 0.353E-02 0.211E-02 DAV: 41 -0.493817822213E+02 -0.56373E-03 -0.36684E-05 14296 0.359E-02 0.155E-02 DAV: 42 -0.493819800939E+02 -0.19787E-03 -0.10729E-05 12928 0.195E-02 0.131E-02 DAV: 43 -0.493820937385E+02 -0.11364E-03 -0.40239E-06 11576 0.157E-02 0.879E-03 DAV: 44 -0.493822483616E+02 -0.15462E-03 -0.78582E-06 12840 0.156E-02 0.617E-03 DAV: 45 -0.493822768994E+02 -0.28538E-04 -0.56063E-06 11296 0.983E-03 0.510E-03 DAV: 46 -0.493822730289E+02 0.38705E-05 -0.11989E-06 10288 0.637E-03 1 F= -.52358708E+02 E0= -.52360769E+02 d E =0.618136E-02 mag= 6.0000 |
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