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bjmaowei25铜虫 (小有名气)
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[求助]
关于vasp收敛和优化
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请问一下，关于vasp收敛，用能量来衡量，到什么程度可以算是收敛呢？ 另外， 如果刚开始精度不高，初始的晶体结构不好，需要的时间长，收敛后再优化，将CONTCAR 复制到POSCAR在原目录下运行，其它的文件如WAVECAR 需要删除吗？ |
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bjmaowei25
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谢谢，改完相关的参数，在运行迭代240后，总能量有很大的变化，从700到400，dE好像也有变小的 趋势哦！希望能得到预期的结果！ N E dE d eps ncg rms rms(c) RMM: 1 -0.728287395614E+03 -0.72829E+03 -0.56322E+03 1395 0.118E+02 0.478E+01 RMM: 2 -0.165267037440E+04 -0.92438E+03 -0.13138E+03 1978 0.731E+01 0.290E+02 RMM: 3 -0.929145757944E+03 0.72352E+03 -0.52773E+02 1778 0.491E+01 0.155E+02 RMM: 4 -0.762520761251E+03 0.16662E+03 -0.29496E+02 1544 0.353E+01 0.231E+02 RMM: 5 -0.792718346480E+03 -0.30198E+02 -0.96945E+01 1682 0.181E+01 0.898E+01 RMM: 6 -0.770274743759E+03 0.22444E+02 -0.14469E+01 1993 0.662E+00 0.854E+01 RMM: 7 -0.794914987711E+03 -0.24640E+02 -0.67111E+00 1796 0.504E+00 0.840E+01 RMM: 8 -0.754738377911E+03 0.40177E+02 -0.22116E+01 1527 0.901E+00 0.331E+01 RMM: 9 -0.783002285447E+03 -0.28264E+02 -0.12889E+01 1610 0.663E+00 0.232E+02 RMM: 10 -0.745089269324E+03 0.37913E+02 -0.34492E+01 1500 0.121E+01 0.770E+01 RMM: 11 -0.713441042019E+03 0.31648E+02 -0.10445E+01 1617 0.630E+00 0.678E+01 RMM: 12 -0.755493019373E+03 -0.42052E+02 -0.48678E+00 1597 0.418E+00 0.725E+01 RMM: 13 -0.750091562353E+03 0.54015E+01 -0.92565E+00 1495 0.620E+00 0.122E+02 RMM: 14 -0.734135566051E+03 0.15956E+02 -0.69910E+00 1533 0.480E+00 0.102E+02 RMM: 15 -0.727591244189E+03 0.65443E+01 -0.92660E+00 1529 0.572E+00 0.564E+01 RMM: 16 -0.734292705195E+03 -0.67015E+01 -0.42103E+00 1506 0.399E+00 0.685E+01 RMM: 17 -0.745346715586E+03 -0.11054E+02 -0.71843E+00 1442 0.554E+00 0.880E+01 RMM: 18 -0.744142656549E+03 0.12041E+01 -0.79333E+00 1468 0.561E+00 0.699E+01 RMM: 19 -0.738584312502E+03 0.55583E+01 -0.52540E+00 1446 0.468E+00 0.292E+01 RMM: 20 -0.751366357670E+03 -0.12782E+02 -0.75034E+00 1427 0.504E+00 0.395E+01 RMM: 21 -0.738843360224E+03 0.12523E+02 -0.62640E+00 1449 0.508E+00 0.568E+01 RMM: 22 -0.757392675404E+03 -0.18549E+02 -0.73051E+00 1436 0.520E+00 0.200E+01 RMM: 23 -0.742049656411E+03 0.15343E+02 -0.71684E+00 1425 0.524E+00 0.165E+01 RMM: 24 -0.754944814441E+03 -0.12895E+02 -0.75368E+00 1391 0.527E+00 0.554E+01 RMM: 25 -0.738347680672E+03 0.16597E+02 -0.62488E+00 1370 0.502E+00 0.181E+01 RMM: 26 -0.753445301094E+03 -0.15098E+02 -0.75498E+00 1415 0.506E+00 0.371E+01 RMM: 27 -0.739589535219E+03 0.13856E+02 -0.66677E+00 1383 0.512E+00 0.354E+01 RMM: 28 -0.756868220089E+03 -0.17279E+02 -0.69992E+00 1388 0.517E+00 0.174E+01 RMM: 29 -0.743563062124E+03 0.13305E+02 -0.72494E+00 1418 0.524E+00 0.416E+01 RMM: 30 -0.755396867430E+03 -0.11834E+02 -0.70387E+00 1391 0.518E+00 0.217E+01 RMM: 31 -0.742864316218E+03 0.12533E+02 -0.72315E+00 1367 0.530E+00 0.144E+01 RMM: 32 -0.753872842072E+03 -0.11009E+02 -0.76022E+00 1380 0.528E+00 0.534E+01 RMM: 33 -0.739202348030E+03 0.14670E+02 -0.63649E+00 1373 0.507E+00 0.204E+01 RMM: 34 -0.752953427668E+03 -0.13751E+02 -0.74784E+00 1387 0.510E+00 0.369E+01 RMM: 35 -0.739371019654E+03 0.13582E+02 -0.67481E+00 1380 0.515E+00 0.300E+01 RMM: 36 -0.755491521048E+03 -0.16121E+02 -0.69997E+00 1385 0.517E+00 0.139E+01 RMM: 37 -0.743125773332E+03 0.12366E+02 -0.75911E+00 1371 0.533E+00 0.434E+01 RMM: 38 -0.753273609604E+03 -0.10148E+02 -0.68754E+00 1388 0.510E+00 0.199E+01 RMM: 39 -0.744010327439E+03 0.92633E+01 -0.74009E+00 1370 0.524E+00 0.259E+01 RMM: 40 -0.753766562379E+03 -0.97562E+01 -0.72063E+00 1395 0.521E+00 0.329E+01 RMM: 41 -0.741261539242E+03 0.12505E+02 -0.70785E+00 1371 0.524E+00 0.152E+01 RMM: 42 -0.753327509952E+03 -0.12066E+02 -0.76657E+00 1370 0.519E+00 0.478E+01 RMM: 43 -0.739430092344E+03 0.13897E+02 -0.65881E+00 1381 0.512E+00 0.156E+01 RMM: 44 -0.754119432144E+03 -0.14689E+02 -0.73811E+00 1379 0.516E+00 0.185E+01 RMM: 45 -0.743453099232E+03 0.10666E+02 -0.74299E+00 1373 0.532E+00 0.450E+01 RMM: 46 -0.754614494560E+03 -0.11161E+02 -0.69320E+00 1395 0.517E+00 0.186E+01 RMM: 47 -0.743922129216E+03 0.10692E+02 -0.71936E+00 1368 0.518E+00 0.427E+01 RMM: 48 -0.755019832692E+03 -0.11098E+02 -0.71296E+00 1379 0.519E+00 0.208E+01 RMM: 49 -0.743519620304E+03 0.11500E+02 -0.74911E+00 1365 0.527E+00 0.236E+01 RMM: 50 -0.753926167051E+03 -0.10407E+02 -0.71905E+00 1389 0.521E+00 0.342E+01 RMM: 51 -0.740628184874E+03 0.13298E+02 -0.70334E+00 1371 0.523E+00 0.167E+01 RMM: 52 -0.753703694436E+03 -0.13076E+02 -0.76356E+00 1369 0.518E+00 0.535E+01 RMM: 53 -0.739230477400E+03 0.14473E+02 -0.65557E+00 1380 0.508E+00 0.247E+01 RMM: 54 -0.752923497167E+03 -0.13693E+02 -0.71854E+00 1393 0.507E+00 0.459E+01 RMM: 55 -0.738572847000E+03 0.14351E+02 -0.64137E+00 1363 0.511E+00 0.144E+01 RMM: 56 -0.753889762850E+03 -0.15317E+02 -0.73335E+00 1362 0.512E+00 0.202E+01 RMM: 57 -0.742929233983E+03 0.10961E+02 -0.73542E+00 1381 0.532E+00 0.387E+01 RMM: 58 -0.753796848953E+03 -0.10868E+02 -0.69313E+00 1393 0.518E+00 0.142E+01 RMM: 59 -0.743664269094E+03 0.10133E+02 -0.74963E+00 1373 0.524E+00 0.527E+01 RMM: 60 -0.753732206359E+03 -0.10068E+02 -0.70445E+00 1387 0.515E+00 4 F= -.75373221E+03 E0= -.75369066E+03 d E =-.323132E+02 curvature: -7.71 expect dE=-0.630E+01 dE for cont linesearch -0.232E+01 ZBRENT: increasing intervall opt : 22.0000 next Energy= -750.126689 (dE=-0.287E+02) bond charge predicted N E dE d eps ncg rms rms(c) RMM: 1 -0.507360147420E+03 -0.50736E+03 -0.20661E+04 1657 0.354E+02 0.951E+01 RMM: 2 -0.277263960948E+04 -0.22653E+04 -0.86240E+03 2214 0.174E+02 0.303E+02 RMM: 3 -0.765009754990E+03 0.20076E+04 -0.19691E+03 1843 0.116E+02 0.976E+01 RMM: 4 -0.679192379595E+03 0.85817E+02 -0.57575E+02 1846 0.398E+01 0.818E+01 RMM: 5 -0.633999605671E+03 0.45193E+02 -0.23398E+02 2042 0.276E+01 0.677E+01 RMM: 6 -0.581461578319E+03 0.52538E+02 -0.23366E+02 2138 0.320E+01 0.541E+01 RMM: 7 -0.555298360835E+03 0.26163E+02 -0.54329E+01 2122 0.261E+01 0.546E+01 RMM: 8 -0.515950151933E+03 0.39348E+02 0.22355E+01 2054 0.239E+01 0.526E+01 RMM: 9 -0.437974922011E+03 0.77975E+02 -0.36851E+01 1723 0.398E+01 0.452E+01 RMM: 10 -0.413994927097E+03 0.23980E+02 -0.12348E+02 2022 0.222E+01 0.365E+01 RMM: 11 -0.409422044454E+03 0.45729E+01 -0.65095E+01 2123 0.132E+01 0.321E+01 RMM: 12 -0.419845687538E+03 -0.10424E+02 -0.52071E+01 2174 0.928E+00 0.316E+01 RMM: 13 -0.431097414372E+03 -0.11252E+02 -0.33758E+01 2195 0.743E+00 0.331E+01 RMM: 14 -0.443035293683E+03 -0.11938E+02 -0.32340E+01 2142 0.861E+00 0.347E+01 RMM: 15 -0.445278617976E+03 -0.22433E+01 -0.28555E+01 2162 0.764E+00 0.380E+01 RMM: 16 -0.450250809697E+03 -0.49722E+01 -0.33814E+01 1982 0.127E+01 0.404E+01 RMM: 17 -0.441873891417E+03 0.83769E+01 0.16582E+01 2053 0.122E+01 0.486E+01 RMM: 18 -0.456892471947E+03 -0.15019E+02 -0.35499E+01 1987 0.146E+01 0.561E+01 RMM: 19 -0.461114742851E+03 -0.42223E+01 -0.10146E+02 2044 0.131E+01 0.615E+01 RMM: 20 -0.472048708561E+03 -0.10934E+02 -0.36002E+00 1913 0.202E+01 0.644E+01 RMM: 21 -0.466217027792E+03 0.58317E+01 -0.49140E+01 1888 0.123E+01 0.693E+01 RMM: 22 -0.485889259160E+03 -0.19672E+02 -0.85236E+00 1965 0.989E+00 0.660E+01 RMM: 23 -0.471386308055E+03 0.14503E+02 -0.17387E+01 2022 0.723E+00 0.737E+01 RMM: 24 -0.516869014656E+03 -0.45483E+02 0.21088E+02 2045 0.216E+01 0.746E+01 RMM: 25 -0.533002442175E+03 -0.16133E+02 -0.47931E+01 2103 0.164E+01 0.846E+01 RMM: 26 -0.523316152174E+03 0.96863E+01 -0.24209E+01 1985 0.125E+01 0.767E+01 RMM: 27 -0.514204977393E+03 0.91112E+01 -0.17360E+01 2099 0.849E+00 0.837E+01 RMM: 28 -0.486071298488E+03 0.28134E+02 -0.14553E+01 2007 0.104E+01 0.721E+01 RMM: 29 -0.435802518715E+03 0.50269E+02 -0.35574E+01 2007 0.947E+00 0.646E+01 RMM: 30 -0.433051298568E+03 0.27512E+01 -0.66776E+00 1815 0.134E+01 0.597E+01 RMM: 31 -0.413726935282E+03 0.19324E+02 -0.15616E+01 2046 0.969E+00 0.415E+01 RMM: 32 -0.403885625641E+03 0.98413E+01 -0.13220E+01 1761 0.138E+01 0.495E+01 RMM: 33 -0.405594910079E+03 -0.17093E+01 -0.99733E+00 2007 0.729E+00 0.363E+01 RMM: 34 -0.383242987287E+03 0.22352E+02 -0.10811E+01 1996 0.620E+00 0.243E+01 RMM: 35 -0.385872580250E+03 -0.26296E+01 -0.69725E+00 1944 0.511E+00 0.314E+01 RMM: 36 -0.380351117733E+03 0.55215E+01 -0.59025E+00 1976 0.449E+00 0.249E+01 RMM: 37 -0.386483291645E+03 -0.61322E+01 -0.70335E+00 1947 0.444E+00 0.314E+01 RMM: 38 -0.380737191897E+03 0.57461E+01 -0.62807E+00 1922 0.433E+00 0.250E+01 RMM: 39 -0.386759683624E+03 -0.60225E+01 -0.71370E+00 1893 0.431E+00 0.317E+01 RMM: 40 -0.380853966222E+03 0.59057E+01 -0.58100E+00 1820 0.439E+00 0.256E+01 RMM: 41 -0.386729790289E+03 -0.58758E+01 -0.60848E+00 1797 0.415E+00 0.320E+01 RMM: 42 -0.381201290188E+03 0.55285E+01 -0.55019E+00 1815 0.417E+00 0.262E+01 RMM: 43 -0.386822550563E+03 -0.56213E+01 -0.58939E+00 1780 0.407E+00 0.323E+01 RMM: 44 -0.381522843710E+03 0.52997E+01 -0.51063E+00 1807 0.409E+00 0.268E+01 RMM: 45 -0.386969029893E+03 -0.54462E+01 -0.56340E+00 1809 0.398E+00 0.327E+01 RMM: 46 -0.381819302026E+03 0.51497E+01 -0.49697E+00 1794 0.404E+00 0.273E+01 RMM: 47 -0.400020628612E+03 -0.18201E+02 -0.22199E+01 1991 0.672E+00 0.408E+01 |
24楼2012-02-27 15:58:40
2楼2012-02-25 10:38:38
liliangfang
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3楼2012-02-25 10:55:00
bjmaowei25
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- 专业: 结构陶瓷
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谢谢你的回复。我现在初步设计了一个包含80个原子的系统。为了收敛，我降低了精度，虽然运行了几个小时走了60步，自动停下，但是不知到为什么看不到CONTCAR文件是空文件呢？这样我没法再优化哦？ 能问下什么原因吗？ 附上关键的INCAR KPOINTS OSZICAR 文件 INCAR SYSTEM = Y2O3 ENCUT = 400 ISTART = 0 ICHARG = 2 ISMEAR = 1 PREC = M EDIFF = 1E-3 LREAL = Auto IALGO = 48 POTIM = 0.2 KPOINTS Automatic generation 0 Monkhorst-Pack 4 4 4 0 0 0 OUTCAR RMM: 7 -0.658806285728E+03 -0.86957E+02 -0.51125E+02 2380 0.463E+01 RMM: 8 -0.711753703723E+03 -0.52947E+02 -0.34621E+02 2380 0.264E+01 RMM: 9 -0.765155909509E+03 -0.53402E+02 -0.43352E+02 8456 0.207E+01 RMM: 10 -0.770473179417E+03 -0.53173E+01 -0.68668E+01 9489 0.616E+00 RMM: 11 -0.771646952082E+03 -0.11738E+01 -0.11839E+01 9404 0.334E+00 RMM: 12 -0.772403475153E+03 -0.75652E+00 -0.75905E+00 9512 0.232E+00 0.602E+01 RMM: 13 -0.795468219229E+03 -0.23065E+02 -0.55753E+02 7672 0.229E+01 0.126E+02 RMM: 14 -0.784297414099E+03 0.11171E+02 -0.44606E+02 6445 0.372E+01 0.165E+02 RMM: 15 -0.925576628452E+03 -0.14128E+03 -0.10698E+02 7465 0.174E+01 0.157E+02 RMM: 16 -0.772467558930E+03 0.15311E+03 -0.10494E+02 6573 0.202E+01 0.933E+01 RMM: 17 -0.784112451468E+03 -0.11645E+02 -0.12001E+01 7248 0.651E+00 0.890E+01 RMM: 18 -0.762522804367E+03 0.21590E+02 -0.19893E+01 6871 0.800E+00 0.766E+01 RMM: 19 -0.755086985068E+03 0.74358E+01 -0.18866E+01 6869 0.816E+00 0.111E+02 RMM: 20 -0.716594261115E+03 0.38493E+02 -0.11472E+01 6914 0.618E+00 0.704E+01 RMM: 21 -0.725383541584E+03 -0.87893E+01 -0.67816E+00 7051 0.484E+00 0.372E+01 RMM: 22 -0.746875517125E+03 -0.21492E+02 -0.12390E+01 6711 0.653E+00 0.333E+01 RMM: 23 -0.743159964378E+03 0.37156E+01 -0.34325E+01 6321 0.131E+01 0.800E+01 RMM: 24 -0.740404697184E+03 0.27553E+01 -0.77952E+00 6800 0.589E+00 0.725E+01 RMM: 25 -0.732389229235E+03 0.80155E+01 -0.63120E+00 6359 0.597E+00 0.686E+01 RMM: 26 -0.728137506081E+03 0.42517E+01 -0.65576E+00 6337 0.592E+00 0.306E+01 RMM: 27 -0.717403372303E+03 0.10734E+02 -0.45245E+00 6112 0.499E+00 0.484E+01 RMM: 28 -0.722015309987E+03 -0.46119E+01 -0.54068E+00 6104 0.525E+00 0.406E+01 RMM: 29 -0.713191034048E+03 0.88243E+01 -0.46201E+00 5953 0.501E+00 0.586E+01 RMM: 30 -0.717174822875E+03 -0.39838E+01 -0.43570E+00 5988 0.462E+00 0.136E+01 RMM: 31 -0.721963584515E+03 -0.47888E+01 -0.62275E+00 5929 0.573E+00 0.918E+01 RMM: 32 -0.715230010864E+03 0.67336E+01 -0.54929E+00 5953 0.508E+00 0.427E+01 RMM: 33 -0.718179287344E+03 -0.29493E+01 -0.54127E+00 5884 0.525E+00 0.162E+01 RMM: 34 -0.724784336523E+03 -0.66050E+01 -0.55183E+00 5898 0.521E+00 0.304E+01 RMM: 35 -0.725978235871E+03 -0.11939E+01 -0.66878E+00 5923 0.584E+00 0.378E+01 RMM: 36 -0.727131711019E+03 -0.11535E+01 -0.65556E+00 5927 0.566E+00 0.267E+01 RMM: 37 -0.722455076618E+03 0.46766E+01 -0.65257E+00 5882 0.579E+00 0.626E+01 RMM: 38 -0.724982520383E+03 -0.25274E+01 -0.59768E+00 5919 0.532E+00 0.224E+01 RMM: 39 -0.720469536465E+03 0.45130E+01 -0.64423E+00 5878 0.578E+00 0.210E+01 RMM: 40 -0.721702122896E+03 -0.12326E+01 -0.56120E+00 5897 0.524E+00 0.378E+01 RMM: 41 -0.724593909156E+03 -0.28918E+01 -0.61926E+00 5879 0.569E+00 0.221E+01 RMM: 42 -0.725702167740E+03 -0.11083E+01 -0.62888E+00 5908 0.548E+00 0.552E+01 RMM: 43 -0.726196661007E+03 -0.49449E+00 -0.63342E+00 5904 0.568E+00 0.137E+01 RMM: 44 -0.725656611274E+03 0.54005E+00 -0.64076E+00 5906 0.552E+00 0.444E+01 RMM: 45 -0.725124954625E+03 0.53166E+00 -0.64324E+00 5870 0.571E+00 0.207E+01 RMM: 46 -0.726934804249E+03 -0.18098E+01 -0.66043E+00 5910 0.570E+00 0.163E+01 RMM: 47 -0.721457790593E+03 0.54770E+01 -0.65760E+00 5866 0.581E+00 0.348E+01 RMM: 48 -0.724662371458E+03 -0.32046E+01 -0.61471E+00 5890 0.545E+00 0.213E+01 RMM: 49 -0.720103519073E+03 0.45589E+01 -0.66294E+00 5872 0.579E+00 0.483E+01 RMM: 50 -0.722503219999E+03 -0.23997E+01 -0.57810E+00 5861 0.521E+00 0.245E+01 RMM: 51 -0.720274022729E+03 0.22292E+01 -0.65966E+00 5884 0.577E+00 0.249E+01 RMM: 52 -0.721287189816E+03 -0.10132E+01 -0.58589E+00 5878 0.527E+00 0.148E+01 RMM: 53 -0.723427925172E+03 -0.21407E+01 -0.64708E+00 5865 0.576E+00 0.156E+01 RMM: 54 -0.725591465900E+03 -0.21635E+01 -0.63635E+00 5894 0.549E+00 0.420E+01 RMM: 55 -0.725480868979E+03 0.11060E+00 -0.64124E+00 5871 0.575E+00 0.193E+01 RMM: 56 -0.725426845415E+03 0.54024E-01 -0.64454E+00 5897 0.553E+00 0.460E+01 RMM: 57 -0.725127788882E+03 0.29906E+00 -0.63177E+00 5863 0.569E+00 0.151E+01 RMM: 58 -0.726513720555E+03 -0.13859E+01 -0.63990E+00 5895 0.554E+00 0.382E+01 RMM: 59 -0.724530447404E+03 0.19833E+01 -0.64467E+00 5870 0.576E+00 0.207E+01 RMM: 60 -0.727517073333E+03 -0.29866E+01 -0.64768E+00 5873 0.560E+00 1 F= -.72751707E+03 E0= -.72736524E+03 d E =-.455502E+00 |
4楼2012-02-25 13:32:28