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【求助】静态计算问题已有5人参与
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我结构优化后做静态计算结果发现静态计算了130多步，况且最后的总能量比结构优化后的结果搞2ev，磁性也变化很大，究竟是怎么回事啊？第一次遇到请高手指点，INCAR 中的关键参数设置也应该是正确的：ISTART=0, ICHARG=2,NSW=0 ,IBRION=-1,下面是静态计算的OSZICAR N E dE d eps ncg rms rms(c) DAV: 1 0.749301029236E+04 0.74930E+04 -0.22184E+05 17400 0.181E+03 DAV: 2 0.136449258758E+04 -0.61285E+04 -0.55530E+04 17400 0.493E+02 DAV: 3 -0.182585209566E+03 -0.15471E+04 -0.14515E+04 17865 0.220E+02 DAV: 4 -0.338556220741E+03 -0.15597E+03 -0.15228E+03 20625 0.759E+01 DAV: 5 -0.342636450526E+03 -0.40802E+01 -0.40592E+01 19335 0.154E+01 0.812E+01 RMM: 6 -0.355076494821E+03 -0.12440E+02 -0.35157E+02 19151 0.369E+01 0.652E+01 RMM: 7 -0.351388246029E+03 0.36882E+01 -0.24339E+01 18662 0.748E+00 0.511E+01 RMM: 8 -0.323896284246E+03 0.27492E+02 -0.15393E+01 18672 0.825E+00 0.159E+01 RMM: 9 -0.327052847155E+03 -0.31566E+01 -0.49608E+00 20765 0.392E+00 0.103E+01 RMM: 10 -0.329594868676E+03 -0.25420E+01 -0.18068E+00 21013 0.290E+00 0.147E+01 RMM: 11 -0.330675411666E+03 -0.10805E+01 -0.40708E-01 21813 0.123E+00 0.184E+01 RMM: 12 -0.330522437983E+03 0.15297E+00 -0.26056E-01 19970 0.875E-01 0.160E+01 RMM: 13 -0.329668766662E+03 0.85367E+00 -0.38102E-01 20982 0.112E+00 0.828E+00 RMM: 14 -0.330021903805E+03 -0.35314E+00 -0.26853E-01 21236 0.104E+00 0.855E+00 RMM: 15 -0.330135541110E+03 -0.11364E+00 -0.20603E-01 21827 0.771E-01 0.758E+00 RMM: 16 -0.330381612779E+03 -0.24607E+00 -0.45829E-02 22247 0.384E-01 0.689E+00 RMM: 17 -0.330444931338E+03 -0.63319E-01 -0.65058E-02 21010 0.356E-01 0.936E+00 RMM: 18 -0.330787712935E+03 -0.34278E+00 -0.21047E-02 21589 0.264E-01 0.130E+01 RMM: 19 -0.330709653794E+03 0.78059E-01 -0.54178E-03 20111 0.199E-01 0.129E+01 RMM: 20 -0.330475912311E+03 0.23374E+00 -0.13641E-01 20178 0.732E-01 0.107E+01 RMM: 21 -0.330789809930E+03 -0.31390E+00 -0.20144E-02 20276 0.293E-01 0.107E+01 RMM: 22 -0.330779359238E+03 0.10451E-01 -0.24642E-03 20291 0.113E-01 0.106E+01 RMM: 23 -0.330756126341E+03 0.23233E-01 -0.30682E-02 20139 0.310E-01 0.112E+01 RMM: 24 -0.330810424942E+03 -0.54299E-01 -0.23478E-02 20260 0.296E-01 0.147E+01 RMM: 25 -0.330541605524E+03 0.26882E+00 -0.30533E-02 20622 0.364E-01 0.150E+01 RMM: 26 -0.330769944485E+03 -0.22834E+00 -0.30093E-02 19670 0.304E-01 0.142E+01 RMM: 27 -0.331304082229E+03 -0.53414E+00 -0.11423E-01 20979 0.648E-01 0.110E+01 RMM: 28 -0.331515675574E+03 -0.21159E+00 -0.95081E-02 20665 0.577E-01 0.113E+01 RMM: 29 -0.331305928293E+03 0.20975E+00 -0.57039E-02 21113 0.431E-01 0.125E+01 RMM: 30 -0.331260887516E+03 0.45041E-01 -0.12515E-02 22484 0.172E-01 0.127E+01 RMM: 31 -0.331193323441E+03 0.67564E-01 -0.62882E-02 19933 0.439E-01 0.122E+01 RMM: 32 -0.331208891224E+03 -0.15568E-01 -0.56173E-03 20332 0.175E-01 0.122E+01 RMM: 33 -0.331236589550E+03 -0.27698E-01 -0.94986E-03 19325 0.182E-01 0.125E+01 RMM: 34 -0.329897533344E+03 0.13391E+01 -0.17952E-01 20773 0.785E-01 0.111E+01 RMM: 35 -0.327855866786E+03 0.20417E+01 -0.29360E-01 20313 0.992E-01 0.120E+01 RMM: 36 -0.327808525876E+03 0.47341E-01 -0.28545E-02 22041 0.365E-01 0.120E+01 RMM: 37 -0.329195605228E+03 -0.13871E+01 -0.40629E-01 20106 0.111E+00 0.935E+00 RMM: 38 -0.329263479681E+03 -0.67874E-01 -0.10961E-01 20827 0.801E-01 0.901E+00 RMM: 39 -0.329208553251E+03 0.54926E-01 -0.29502E-02 23801 0.305E-01 0.930E+00 RMM: 40 -0.329093690030E+03 0.11486E+00 -0.46554E-02 21021 0.361E-01 0.909E+00 RMM: 41 -0.329371588632E+03 -0.27790E+00 -0.30123E-02 20602 0.309E-01 0.764E+00 RMM: 42 -0.329364348353E+03 0.72403E-02 -0.32897E-03 19227 0.149E-01 0.756E+00 RMM: 43 -0.329336887392E+03 0.27461E-01 -0.20636E-03 18159 0.979E-02 0.756E+00 RMM: 44 -0.329377549634E+03 -0.40662E-01 -0.16632E-02 20224 0.232E-01 0.845E+00 RMM: 45 -0.329639201812E+03 -0.26165E+00 -0.28539E-02 20268 0.295E-01 0.709E+00 RMM: 46 -0.329640252509E+03 -0.10507E-02 -0.54073E-03 19467 0.164E-01 0.667E+00 RMM: 47 -0.329356960589E+03 0.28329E+00 -0.30151E-02 19507 0.307E-01 0.690E+00 RMM: 48 -0.328538517349E+03 0.81844E+00 -0.15362E-01 19971 0.696E-01 0.759E+00 RMM: 49 -0.328550163605E+03 -0.11646E-01 -0.10332E-02 20405 0.237E-01 0.763E+00 RMM: 50 -0.328785191981E+03 -0.23503E+00 -0.59576E-03 17535 0.139E-01 0.749E+00 RMM: 51 -0.327122757894E+03 0.16624E+01 -0.22224E-01 19848 0.813E-01 0.825E+00 RMM: 52 -0.327296804682E+03 -0.17405E+00 -0.10741E-02 19807 0.260E-01 0.820E+00 RMM: 53 -0.328336287334E+03 -0.10395E+01 -0.92824E-02 19618 0.549E-01 0.779E+00 RMM: 54 -0.328185074803E+03 0.15121E+00 -0.10143E-01 19963 0.635E-01 0.974E+00 RMM: 55 -0.327620656806E+03 0.56442E+00 -0.42694E-02 19757 0.356E-01 0.100E+01 RMM: 56 -0.312742440427E+03 0.14878E+02 -0.27608E+00 19719 0.318E+00 0.151E+01 RMM: 57 -0.312790486368E+03 -0.48046E-01 -0.15565E-01 20807 0.112E+00 0.151E+01 RMM: 58 -0.312528509085E+03 0.26198E+00 -0.35567E-02 24206 0.427E-01 0.152E+01 RMM: 59 -0.312559569618E+03 -0.31061E-01 -0.13151E-03 18736 0.816E-02 0.152E+01 RMM: 60 -0.312760516524E+03 -0.20095E+00 -0.59695E-04 16514 0.539E-02 0.151E+01 RMM: 61 -0.328133301655E+03 -0.15373E+02 -0.57285E+00 22983 0.352E+00 0.904E+00 RMM: 62 -0.329690413369E+03 -0.15571E+01 -0.15817E+00 23959 0.161E+00 0.699E+00 RMM: 63 -0.329444044990E+03 0.24637E+00 -0.15133E-01 22871 0.679E-01 0.799E+00 RMM: 64 -0.329469149977E+03 -0.25105E-01 -0.22877E-02 22695 0.214E-01 0.804E+00 RMM: 65 -0.329446633904E+03 0.22516E-01 -0.55544E-03 21650 0.123E-01 0.796E+00 RMM: 66 -0.329702779044E+03 -0.25615E+00 -0.24434E-01 21953 0.696E-01 0.833E+00 RMM: 67 -0.329731027360E+03 -0.28248E-01 -0.72190E-02 22048 0.458E-01 0.692E+00 RMM: 68 -0.329790706518E+03 -0.59679E-01 -0.63493E-02 22824 0.367E-01 0.610E+00 RMM: 69 -0.329859710747E+03 -0.69004E-01 -0.17126E-02 22061 0.262E-01 0.551E+00 RMM: 70 -0.329875625729E+03 -0.15915E-01 -0.32309E-02 22305 0.303E-01 0.533E+00 RMM: 71 -0.330123728954E+03 -0.24810E+00 -0.28772E-01 21795 0.873E-01 0.111E+01 RMM: 72 -0.330032957959E+03 0.90771E-01 -0.32958E-02 20305 0.416E-01 0.813E+00 RMM: 73 -0.330082818031E+03 -0.49860E-01 -0.16210E-02 20716 0.215E-01 0.764E+00 RMM: 74 -0.330257584728E+03 -0.17477E+00 -0.25600E-02 21368 0.269E-01 0.862E+00 RMM: 75 -0.330221670429E+03 0.35914E-01 -0.17056E-02 21858 0.212E-01 0.816E+00 RMM: 76 -0.329956742752E+03 0.26493E+00 -0.98578E-02 20280 0.516E-01 0.861E+00 RMM: 77 -0.329965123638E+03 -0.83809E-02 -0.88686E-03 21035 0.213E-01 0.857E+00 RMM: 78 -0.330028024153E+03 -0.62901E-01 -0.33544E-03 20331 0.102E-01 0.907E+00 RMM: 79 -0.330137596180E+03 -0.10957E+00 -0.15882E-02 20766 0.217E-01 0.981E+00 RMM: 80 -0.330176753137E+03 -0.39157E-01 -0.62276E-03 21622 0.154E-01 0.102E+01 RMM: 81 -0.330016749055E+03 0.16000E+00 -0.22159E-02 20434 0.235E-01 0.825E+00 RMM: 82 -0.330109377142E+03 -0.92628E-01 -0.12327E-02 20702 0.197E-01 0.752E+00 RMM: 83 -0.330065946861E+03 0.43430E-01 -0.17389E-02 21550 0.237E-01 0.713E+00 RMM: 84 -0.330078542369E+03 -0.12596E-01 -0.12150E-02 21266 0.195E-01 0.678E+00 RMM: 85 -0.330068797271E+03 0.97451E-02 -0.11694E-02 20442 0.173E-01 0.663E+00 RMM: 86 -0.330108330127E+03 -0.39533E-01 -0.38716E-02 21187 0.334E-01 0.774E+00 RMM: 87 -0.330154247115E+03 -0.45917E-01 -0.65155E-03 21296 0.170E-01 0.760E+00 RMM: 88 -0.330182318015E+03 -0.28071E-01 -0.10397E-02 20587 0.178E-01 0.733E+00 RMM: 89 -0.330164019195E+03 0.18299E-01 -0.28561E-03 19027 0.124E-01 0.749E+00 RMM: 90 -0.330160192825E+03 0.38264E-02 -0.31971E-03 21199 0.991E-02 0.720E+00 RMM: 91 -0.330128533558E+03 0.31659E-01 -0.45163E-02 21724 0.354E-01 0.603E+00 RMM: 92 -0.330108878748E+03 0.19655E-01 -0.10143E-02 21399 0.212E-01 0.598E+00 RMM: 93 -0.330095980175E+03 0.12899E-01 -0.16724E-02 22358 0.227E-01 0.640E+00 RMM: 94 -0.330154528815E+03 -0.58549E-01 -0.27461E-02 22245 0.302E-01 0.685E+00 RMM: 95 -0.330210775583E+03 -0.56247E-01 -0.12218E-02 22402 0.205E-01 0.744E+00 RMM: 96 -0.330207894072E+03 0.28815E-02 -0.72379E-03 20620 0.148E-01 0.759E+00 RMM: 97 -0.330219331993E+03 -0.11438E-01 -0.24790E-03 19312 0.106E-01 0.762E+00 RMM: 98 -0.330248259742E+03 -0.28928E-01 -0.31369E-03 20707 0.949E-02 0.769E+00 RMM: 99 -0.330273673410E+03 -0.25414E-01 -0.16954E-03 18737 0.773E-02 0.758E+00 RMM: 100 -0.330229754744E+03 0.43919E-01 -0.44760E-03 20224 0.122E-01 0.789E+00 RMM: 101 -0.329997053041E+03 0.23270E+00 -0.10616E-01 20972 0.542E-01 0.686E+00 RMM: 102 -0.330070463548E+03 -0.73411E-01 -0.17565E-02 19564 0.282E-01 0.728E+00 RMM: 103 -0.330024824254E+03 0.45639E-01 -0.98262E-03 20877 0.166E-01 0.729E+00 RMM: 104 -0.330013378859E+03 0.11445E-01 -0.13324E-03 18079 0.845E-02 0.714E+00 RMM: 105 -0.330043937719E+03 -0.30559E-01 -0.27485E-03 18911 0.915E-02 0.747E+00 RMM: 106 -0.329899722543E+03 0.14422E+00 -0.17121E-01 21086 0.627E-01 0.674E+00 RMM: 107 -0.329983324638E+03 -0.83602E-01 -0.45034E-02 20805 0.396E-01 0.923E+00 RMM: 108 -0.329808771467E+03 0.17455E+00 -0.86561E-02 19919 0.507E-01 0.493E+00 RMM: 109 -0.329740807026E+03 0.67964E-01 -0.59430E-02 21093 0.467E-01 0.382E+00 RMM: 110 -0.329698070856E+03 0.42736E-01 -0.18739E-02 22576 0.249E-01 0.374E+00 RMM: 111 -0.329650459551E+03 0.47611E-01 -0.34475E-02 20574 0.323E-01 0.507E+00 RMM: 112 -0.329612533920E+03 0.37926E-01 -0.69885E-03 20839 0.182E-01 0.553E+00 RMM: 113 -0.329645371409E+03 -0.32837E-01 -0.30975E-03 19870 0.106E-01 0.600E+00 RMM: 114 -0.329718979798E+03 -0.73608E-01 -0.34268E-02 20254 0.304E-01 0.379E+00 RMM: 115 -0.329696111294E+03 0.22869E-01 -0.11389E-02 20922 0.219E-01 0.409E+00 RMM: 116 -0.329660043213E+03 0.36068E-01 -0.63915E-03 21103 0.141E-01 0.431E+00 RMM: 117 -0.329664802086E+03 -0.47589E-02 -0.10907E-03 17750 0.794E-02 0.463E+00 RMM: 118 -0.329690911292E+03 -0.26109E-01 -0.44176E-03 18406 0.118E-01 0.419E+00 RMM: 119 -0.329678084997E+03 0.12826E-01 -0.16235E-02 20760 0.222E-01 0.378E+00 RMM: 120 -0.329599107040E+03 0.78978E-01 -0.74054E-02 21284 0.449E-01 0.547E+00 RMM: 121 -0.329840861096E+03 -0.24175E+00 -0.10006E-01 20565 0.538E-01 0.325E+00 RMM: 122 -0.329871887117E+03 -0.31026E-01 -0.15544E-02 21160 0.285E-01 0.278E+00 RMM: 123 -0.329871302154E+03 0.58496E-03 -0.17922E-02 21581 0.230E-01 0.278E+00 RMM: 124 -0.329801102301E+03 0.70200E-01 -0.17792E-02 20986 0.260E-01 0.295E+00 RMM: 125 -0.329805433067E+03 -0.43308E-02 -0.41222E-03 21583 0.119E-01 0.426E+00 RMM: 126 -0.329906750119E+03 -0.10132E+00 -0.16010E-02 19390 0.222E-01 0.302E+00 RMM: 127 -0.329921434499E+03 -0.14684E-01 -0.78340E-03 19541 0.164E-01 0.298E+00 RMM: 128 -0.329927431104E+03 -0.59966E-02 -0.64155E-03 20952 0.128E-01 0.266E+00 RMM: 129 -0.329932100874E+03 -0.46698E-02 -0.26126E-03 19198 0.876E-02 0.261E+00 RMM: 130 -0.329937619744E+03 -0.55189E-02 -0.13755E-03 18681 0.648E-02 0.255E+00 RMM: 131 -0.329955826488E+03 -0.18207E-01 -0.10732E-02 20663 0.178E-01 0.267E+00 RMM: 132 -0.329963216901E+03 -0.73904E-02 -0.26861E-03 19260 0.120E-01 0.278E+00 RMM: 133 -0.329964023024E+03 -0.80612E-03 -0.40291E-04 15758 0.465E-02 0.277E+00 RMM: 134 -0.329962834538E+03 0.11885E-02 -0.65051E-05 12999 0.270E-02 0.275E+00 RMM: 135 -0.329962908662E+03 -0.74124E-04 -0.11840E-05 11855 0.887E-03 1 F= -.32996291E+03 E0= -.32996291E+03 d E =0.000000E+00 mag= -0.7408 |
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xirainbow
木虫 (正式写手)
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2楼2010-04-18 21:33:51
3楼2010-04-18 22:05:50
zengxiangm
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4楼2010-04-18 22:26:37
5楼2010-04-19 10:26:09
6楼2010-04-19 10:27:25
|
谢谢回复，你说的精度，是指EDIFF,还是EDIFFG的值，我是采用的别人文献上的多数采用的值EDIFF=1.0E-4,EDIFFG=-0.01,其中说明书上有这样一段话：Mind：In most cases the convergence speed is exponential. So if you want the total energy significant to 4 figures set EDIFF to 1.0E-4. There no real reson to use a much smaller number.实际中我还要不要再减小EDIFF的值，还是只是减小EDIFFG的只能，另外.我应该是在结构优化的时候增加精度呢还是在静态计算的时候增加精度呢。 谢谢 |
7楼2010-04-19 10:38:25
xiao72379
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宅男甲
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8楼2010-04-19 10:45:12
9楼2010-04-19 10:50:11