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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 关于vasp收敛和优化
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bjmaowei25

铜虫 (小有名气)

[求助] 关于vasp收敛和优化

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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1楼 2012-02-24 21:59:51
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bjmaowei25

铜虫 (小有名气)
引用回帖:
楼: Originally posted by chgzhong at 2012-02-25 18:16:00:
默认的电子步是60步，在你运行60步仍然没有收敛的情况下，自动停下。此时离子位置并没有动过，当然COUNTCAR中没有内容。
再看看你原子坐标是否有错。

谢谢你的回复，我修改了 K ISIF IBRION  POTIM等参数。
很幸运的得到了 CONTCAR 坐标和POSCAR一样。但是运行到60步后能量不收敛！
检查了POSCAR 没有问题啊，因为我用手写的坐标输入VESTA能打开正确的晶体结构。
我贴出INCAR  KPOINTS  POSCAR 和OSZICAR 文件，能帮助检查一下吗，怎么改可以收敛吗？

谢谢了！

INCAR
SYSTEM   = M2O3
ENCUT    = 300
ISTART   = 0
ICHARG   = 2
ISMEAR   = 1
PREC     = M
EDIFF    = 1E-3
ISIF     = 3
IBRION   = 1
LREAL    = Auto
IALGO    = 48
POTIM    = 0.15



KPOINTS
Automatic generation
0
Monkhorst-Pack
2  2  2
0  0  0

POSCAR
M2O3                           
   10.5500000000000     
     1.0000000000000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000    1.0000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    1.0000000000000000
  32  48
Direct
  0.2500000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000  0.2500000000000000  0.0000000000000000
  0.5000000000000000  0.2500000000000000  0.0000000000000000
  0.2500000000000000  0.5000000000000000  0.0000000000000000
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  0.3750000000000000  0.8750000000000000  0.1250000000000000
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18楼2012-02-27 00:26:14
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cavediger

金虫 (正式写手)
liliangfang(金币+2): 多谢指教 2012-02-25 10:47:56
1.收敛精度要看你的要求和计算的性质，不知道时就先用默认值
2.优化收敛与否就是看是否达到了你的要求，一般可以取少数k点，待收敛后，增加k点，cp CONTCAR POSCAR，再进一步优化，此时不需要删除波函数文件。
3.初始结构尽量给准确点儿，这样会节省不少时间的
搞不明白时，尝试一下就懂了
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我们都老得太快，却聪明得太迟。当我一路跌跌撞撞登上山巅，蓦然发现，本来就有一条笔直的路，直达山顶....
2楼2012-02-25 10:38:38
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liliangfang

荣誉版主 (著名写手)
uuv2010(金币+1): 多谢提示 2012-02-25 17:23:42
1楼说的很明白了，建议多看看说明书，有中文的，比如侯柱峰老师讲的就很好
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3楼2012-02-25 10:55:00
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bjmaowei25

铜虫 (小有名气)
引用回帖:
楼: Originally posted by cavediger at 2012-02-25 10:38:38:
1.收敛精度要看你的要求和计算的性质，不知道时就先用默认值
2.优化收敛与否就是看是否达到了你的要求，一般可以取少数k点，待收敛后，增加k点，cp CONTCAR POSCAR，再进一步优化，此时不需要删除波函数文件。
...

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
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4楼2012-02-25 13:32:28
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