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1

bjmaowei25

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[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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追求真理

1楼2012-02-24 21:59:51

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

回帖置顶 ( 共有11个 )

bjmaowei25

铜虫 (小有名气)

应助: 3 (幼儿园)
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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

追求真理

4楼2012-02-25 13:32:28

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

bjmaowei25

铜虫 (小有名气)

应助: 3 (幼儿园)
金币: 362.1
红花: 1
帖子: 121
在线: 293.5小时
虫号: 1531554
注册: 2011-12-10
性别: GG
专业: 结构陶瓷

引用回帖:

楼: Originally posted by liliangfang at 2012-02-25 10:55:00:
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

谢谢版主的回复。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？
能问版主这是什么原因吗？、是不是INCAR参数设置的问题？

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

追求真理

5楼2012-02-25 13:34:00

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

bjmaowei25

铜虫 (小有名气)

应助: 3 (幼儿园)
金币: 362.1
红花: 1
帖子: 121
在线: 293.5小时
虫号: 1531554
注册: 2011-12-10
性别: GG
专业: 结构陶瓷

引用回帖:

楼: Originally posted by liliangfang at 2012-02-25 14:04:35:
初步建粒子位置的时候尽可能的准确些，然后再优化，ISIF的值也要设置，论坛里面有别人写好的优化步骤，你可以参考，另外80个粒子很多了，建议先优化小一点的结构

谢谢版主的回复，我建立的粒子坐标，就是一个单元晶胞里面包含的的原子数目，而且用VESTA
打开POSCAR 文件，就可以得到单元晶胞，是不是没有设置ISIF值，就没有CONTCAR文件呢，
因为上述程序运行结果 CONTCAR 是空文件。

如果按你所指，优化小一点的结构，比如20个原子，1/4单元晶胞，或者说是原胞吧，可以设置精度高后收敛，
可以得到的总能free energy TOTEN . 对于整个单元晶胞的优化是不是，写出被优化的小结构的对称结构，
最后算出总能是原胞的体积比倍数吗？

谢谢！

追求真理

7楼2012-02-25 14:25:49

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

bjmaowei25

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引用回帖:

楼: Originally posted by cavediger at 2012-02-25 14:50:47:
如果你的体系就一晶胞，那就不能再小了，否则有违体相材料结构；
POTIM再取小点，譬如0.15，再试一下，看看收敛情况；
把K mesh取成2x2x2，优化，收敛后调为4x4x4，cp CONTCAR POSCAR，再接着优化，比较得到的 ...

谢谢版你的回复，按照你的意识，右必要在设置ISIF=3, IBRION =1进入INCAR中去验证收敛吗？

另外i，关于原子坐标的选取，对于MxOy的化合物，在一个单元晶胞内选取的原子个数比M/O必须等于x/y?

追求真理

11楼2012-02-25 16:12:51

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bjmaowei25

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引用回帖:

楼: Originally posted by liliangfang at 2012-02-25 15:38:12:
那到不是，CONTCAR没计算完一步就会更新一次，估计没有可能是没有计算完

是不是，每次计算得到E和dE就会更新一次CONTCAR？
现在每计算完一次CHG CHGCAR CONTCAR 都是空文件！
难道POSCAR？

追求真理

12楼2012-02-25 16:57:48

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

bjmaowei25

铜虫 (小有名气)

应助: 3 (幼儿园)
金币: 362.1
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专业: 结构陶瓷

引用回帖:

楼: Originally posted by cavediger at 2012-02-25 14:50:47:
如果你的体系就一晶胞，那就不能再小了，否则有违体相材料结构；
POTIM再取小点，譬如0.15，再试一下，看看收敛情况；
把K mesh取成2x2x2，优化，收敛后调为4x4x4，cp CONTCAR POSCAR，再接着优化，比较得到的 ...

谢谢你的回复，根据你的建议 K mesh取成2x2x2，并且加进了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
  0.0000000000000000  0.0000000000000000  0.2500000000000000
  0.5000000000000000  0.0000000000000000  0.2500000000000000
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  0.6250000000000000  0.1250000000000000  0.3750000000000000
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  0.3750000000000000  0.6250000000000000  0.8750000000000000
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  0.3750000000000000  0.8750000000000000  0.6250000000000000
  0.1250000000000000  0.6250000000000000  0.6250000000000000

追求真理

17楼2012-02-27 00:22:56

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

bjmaowei25

铜虫 (小有名气)

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专业: 结构陶瓷

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
  0.0000000000000000  0.0000000000000000  0.2500000000000000
  0.5000000000000000  0.0000000000000000  0.2500000000000000
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  0.5000000000000000  0.5000000000000000  0.2500000000000000
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  0.2500000000000000  0.5000000000000000  0.5000000000000000
  0.7500000000000000  0.0000000000000000  0.0000000000000000
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  0.1250000000000000  0.8750000000000000  0.6250000000000000
  0.3750000000000000  0.8750000000000000  0.6250000000000000
  0.1250000000000000  0.6250000000000000  0.6250000000000000

追求真理

18楼2012-02-27 00:26:14

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

bjmaowei25

铜虫 (小有名气)

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性别: GG
专业: 结构陶瓷

引用回帖:

楼: Originally posted by liliangfang at 2012-02-25 19:22:22:
你检查一下你的POSCAR看看结构是否合理

谢谢版主的回复，我修改 K meshISIF 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POSCAR一下吗,看是否正确，
怎样改其它参数才可以收敛呢？

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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  0.1250000000000000  0.1250000000000000  0.8750000000000000
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  0.3750000000000000  0.3750000000000000  0.8750000000000000
  0.1250000000000000  0.1250000000000000  0.6250000000000000
  0.3750000000000000  0.1250000000000000  0.6250000000000000
  0.3750000000000000  0.3750000000000000  0.6250000000000000
  0.6250000000000000  0.1250000000000000  0.1250000000000000
  0.8750000000000000  0.3750000000000000  0.1250000000000000
  0.6250000000000000  0.3750000000000000  0.1250000000000000
  0.8750000000000000  0.1250000000000000  0.3750000000000000
  0.6250000000000000  0.1250000000000000  0.3750000000000000
  0.8750000000000000  0.3750000000000000  0.3750000000000000
  0.3750000000000000  0.8750000000000000  0.8750000000000000
  0.1250000000000000  0.6250000000000000  0.8750000000000000
  0.3750000000000000  0.6250000000000000  0.8750000000000000
  0.1250000000000000  0.8750000000000000  0.6250000000000000
  0.3750000000000000  0.8750000000000000  0.6250000000000000
  0.1250000000000000  0.6250000000000000  0.6250000000000000

追求真理

19楼2012-02-27 00:28:48

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

bjmaowei25

铜虫 (小有名气)

应助: 3 (幼儿园)
金币: 362.1
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性别: GG
专业: 结构陶瓷

引用回帖:

楼: Originally posted by guodonglin at 2012-02-26 19:29:31:
你的CONTCAR时空的，是正确的。你使用了默认设置NELM=60，所以跑了60步就停了。但是你的EDIFF= 1E-3，可是看你的输出结果，还没有达到电子步的收敛精度，你还没有完成一个离子步，也没有提示你优化成功了，所以CO ...

谢谢你的回复，我修改了 K mesh 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步后能量还不不收敛！
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
  0.0000000000000000  0.0000000000000000  0.2500000000000000
  0.5000000000000000  0.0000000000000000  0.2500000000000000
  0.0000000000000000  0.5000000000000000  0.2500000000000000
  0.2500000000000000  0.2500000000000000  0.2500000000000000
  0.5000000000000000  0.5000000000000000  0.2500000000000000
  0.2500000000000000  0.0000000000000000  0.5000000000000000
  0.0000000000000000  0.2500000000000000  0.5000000000000000
  0.5000000000000000  0.2500000000000000  0.5000000000000000
  0.2500000000000000  0.5000000000000000  0.5000000000000000
  0.7500000000000000  0.0000000000000000  0.0000000000000000
  0.0000000000000000  0.7500000000000000  0.0000000000000000
  0.5000000000000000  0.7500000000000000  0.0000000000000000
  0.7500000000000000  0.5000000000000000  0.0000000000000000
  0.0000000000000000  0.0000000000000000  0.7500000000000000
  0.5000000000000000  0.0000000000000000  0.7500000000000000
  0.0000000000000000  0.5000000000000000  0.7500000000000000
  0.7500000000000000  0.7500000000000000  0.7500000000000000
  0.5000000000000000  0.5000000000000000  0.7500000000000000
  0.7500000000000000  0.0000000000000000  0.5000000000000000
  0.0000000000000000  0.7500000000000000  0.5000000000000000
  0.5000000000000000  0.7500000000000000  0.5000000000000000
  0.7500000000000000  0.5000000000000000  0.5000000000000000
  0.2500000000000000  0.7500000000000000  0.2500000000000000
  0.7500000000000000  0.2500000000000000  0.7500000000000000
  0.7500000000000000  0.7500000000000000  0.2500000000000000
  0.2500000000000000  0.2500000000000000  0.7500000000000000
  0.7500000000000000  0.2500000000000000  0.2500000000000000
  0.2500000000000000  0.7500000000000000  0.7500000000000000
  0.1250000000000000  0.1250000000000000  0.1250000000000000
  0.3750000000000000  0.1250000000000000  0.1250000000000000
  0.1250000000000000  0.3750000000000000  0.1250000000000000
  0.3750000000000000  0.1250000000000000  0.3750000000000000
  0.1250000000000000  0.3750000000000000  0.3750000000000000
  0.3750000000000000  0.3750000000000000  0.3750000000000000
  0.8750000000000000  0.8750000000000000  0.8750000000000000
  0.6250000000000000  0.8750000000000000  0.8750000000000000
  0.8750000000000000  0.6250000000000000  0.8750000000000000
  0.6250000000000000  0.8750000000000000  0.6250000000000000
  0.8750000000000000  0.6250000000000000  0.6250000000000000
  0.6250000000000000  0.6250000000000000  0.6250000000000000
  0.1250000000000000  0.8750000000000000  0.1250000000000000
  0.3750000000000000  0.8750000000000000  0.1250000000000000
  0.3750000000000000  0.6250000000000000  0.1250000000000000
  0.1250000000000000  0.8750000000000000  0.3750000000000000
  0.1250000000000000  0.6250000000000000  0.3750000000000000
  0.3750000000000000  0.6250000000000000  0.3750000000000000
  0.8750000000000000  0.1250000000000000  0.8750000000000000
  0.6250000000000000  0.1250000000000000  0.8750000000000000
  0.6250000000000000  0.3750000000000000  0.8750000000000000
  0.8750000000000000  0.1250000000000000  0.6250000000000000
  0.8750000000000000  0.3750000000000000  0.6250000000000000
  0.6250000000000000  0.3750000000000000  0.6250000000000000
  0.8750000000000000  0.8750000000000000  0.1250000000000000
  0.8750000000000000  0.6250000000000000  0.1250000000000000
  0.6250000000000000  0.6250000000000000  0.1250000000000000
  0.8750000000000000  0.8750000000000000  0.3750000000000000
  0.6250000000000000  0.8750000000000000  0.3750000000000000
  0.6250000000000000  0.6250000000000000  0.3750000000000000
  0.1250000000000000  0.1250000000000000  0.8750000000000000
  0.1250000000000000  0.3750000000000000  0.8750000000000000
  0.3750000000000000  0.3750000000000000  0.8750000000000000
  0.1250000000000000  0.1250000000000000  0.6250000000000000
  0.3750000000000000  0.1250000000000000  0.6250000000000000
  0.3750000000000000  0.3750000000000000  0.6250000000000000
  0.6250000000000000  0.1250000000000000  0.1250000000000000
  0.8750000000000000  0.3750000000000000  0.1250000000000000
  0.6250000000000000  0.3750000000000000  0.1250000000000000
  0.8750000000000000  0.1250000000000000  0.3750000000000000
  0.6250000000000000  0.1250000000000000  0.3750000000000000
  0.8750000000000000  0.3750000000000000  0.3750000000000000
  0.3750000000000000  0.8750000000000000  0.8750000000000000
  0.1250000000000000  0.6250000000000000  0.8750000000000000
  0.3750000000000000  0.6250000000000000  0.8750000000000000
  0.1250000000000000  0.8750000000000000  0.6250000000000000
  0.3750000000000000  0.8750000000000000  0.6250000000000000
  0.1250000000000000  0.6250000000000000  0.6250000000000000

追求真理

20楼2012-02-27 00:31:12

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bjmaowei25

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引用回帖:

楼: Originally posted by liliangfang at 2012-02-27 08:43:25:
降低收敛精度，多跑几步看看

谢谢版主的回复，你的意识是将EDIFF 再增大吗，现在为1x10-3 改为1x10-2 or 1x10-1?

另外有必要加入EDIFFG 参数吗，离子做离子弛豫，初期设置为-0.03～-0.01？

追求真理

22楼2012-02-27 13:48:30

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bjmaowei25

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引用回帖:

楼: Originally posted by liliangfang at 2012-02-25 10:55:00:
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

版主有个小问题，请教你一下。
我把系统改为10个原子。看看它的收敛性并优化。
设置运行的NSW=1000, 可运行60步后自动停止，并告诉精度到达要求，但明显dE 很大没收敛，求点评，谢谢！

INCAR

SYSTEM = M2O3
ENCUT = 500
ISTART = 0
ICHARG = 2
ISMEAR = 1
PREC    = M
EDIFF = 1E-3
NSW    = 1000
ISIF    = 2
IBRION = 2
IALGO = 48
ALGO    = very fast
POTIM = 0.1
LREAL = Auto

OSZICAR
N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.923112380146E+03 0.92311E+03 -0.50333E+04 74 0.357E+03
RMM: 2    0.175369114913E+03 -0.74774E+03 -0.10738E+04 74 0.394E+02
RMM: 3    0.174267355228E+03 -0.11018E+01 -0.15431E+03 74 0.342E+02
RMM: 4 -0.542524666320E+01 -0.17969E+03 -0.86607E+02 74 0.123E+02
RMM: 5 -0.373367180864E+02 -0.31911E+02 -0.29624E+02 74 0.151E+02
RMM: 6 -0.677436920725E+02 -0.30407E+02 -0.17804E+02 74 0.658E+01
RMM: 7 -0.800862495786E+02 -0.12343E+02 -0.74106E+01 74 0.524E+01
RMM: 8 -0.882359395166E+02 -0.81497E+01 -0.51421E+01 74 0.285E+01
RMM: 9 -0.955797020611E+02 -0.73438E+01 -0.58969E+01 248 0.225E+01
RMM:  10 -0.963124520811E+02 -0.73275E+00 -0.92937E+00 283 0.642E+00
RMM:  11 -0.964586535670E+02 -0.14620E+00 -0.14783E+00 277 0.327E+00
RMM:  12 -0.965482989444E+02 -0.89645E-01 -0.90834E-01 280 0.220E+00 0.216E+01
RMM:  13 -0.990880302596E+02 -0.25397E+01 -0.72834E+01 212 0.238E+01 0.466E+01
RMM:  14 -0.988030396415E+02 0.28499E+00 -0.71966E+01 192 0.442E+01 0.294E+01
RMM:  15 -0.901814394107E+02 0.86216E+01 -0.84060E+00 205 0.176E+01 0.184E+01
RMM:  16 -0.885813824920E+02 0.16001E+01 -0.98976E-01 235 0.470E+00 0.134E+01
RMM:  17 -0.906172378817E+02 -0.20359E+01 -0.11675E+00 233 0.458E+00 0.146E+01
RMM:  18 -0.916309571854E+02 -0.10137E+01 -0.14801E+00 211 0.617E+00 0.991E+00
RMM:  19 -0.889660004866E+02 0.26650E+01 -0.57077E+00 192 0.128E+01 0.581E+00
RMM:  20 -0.887204715274E+02 0.24553E+00 -0.11635E+00 211 0.564E+00 0.551E+00
RMM:  21 -0.864728355587E+02 0.22476E+01 -0.50053E-01 194 0.416E+00 0.479E+00
RMM:  22 -0.881407375740E+02 -0.16679E+01 -0.49187E-01 199 0.354E+00 0.315E+00
RMM:  23 -0.870375191558E+02 0.11032E+01 -0.34042E-01 159 0.352E+00 0.548E+00
RMM:  24 -0.900241807071E+02 -0.29867E+01 -0.71858E-01 153 0.443E+00 0.335E+00
RMM:  25 -0.871196437618E+02 0.29045E+01 -0.48867E-01 173 0.412E+00 0.515E+00
RMM:  26 -0.904592699743E+02 -0.33396E+01 -0.74835E-01 160 0.450E+00 0.380E+00
RMM:  27 -0.872593727356E+02 0.31999E+01 -0.52872E-01 159 0.449E+00 0.491E+00
RMM:  28 -0.908610841605E+02 -0.36017E+01 -0.67250E-01 155 0.461E+00 0.423E+00
RMM:  29 -0.876984696886E+02 0.31626E+01 -0.63891E-01 152 0.492E+00 0.464E+00
RMM:  30 -0.909369033777E+02 -0.32384E+01 -0.69348E-01 147 0.468E+00 0.460E+00
RMM:  31 -0.881459421380E+02 0.27910E+01 -0.85276E-01 150 0.536E+00 0.423E+00
RMM:  32 -0.906263470891E+02 -0.24804E+01 -0.68250E-01 148 0.472E+00 0.483E+00
RMM:  33 -0.884082531914E+02 0.22181E+01 -0.88297E-01 149 0.547E+00 0.392E+00
RMM:  34 -0.903375932469E+02 -0.19293E+01 -0.66028E-01 145 0.466E+00 0.494E+00
RMM:  35 -0.885481926372E+02 0.17894E+01 -0.89977E-01 148 0.547E+00 0.373E+00
RMM:  36 -0.901607324062E+02 -0.16125E+01 -0.67139E-01 145 0.464E+00 0.500E+00
RMM:  37 -0.886275118245E+02 0.15332E+01 -0.94080E-01 148 0.547E+00 0.362E+00
RMM:  38 -0.900544748007E+02 -0.14270E+01 -0.69192E-01 145 0.464E+00 0.503E+00
RMM:  39 -0.886695168003E+02 0.13850E+01 -0.94613E-01 149 0.549E+00 0.355E+00
RMM:  40 -0.899878387757E+02 -0.13183E+01 -0.68633E-01 146 0.463E+00 0.505E+00
RMM:  41 -0.886901460457E+02 0.12977E+01 -0.94424E-01 145 0.547E+00 0.350E+00
RMM:  42 -0.899453742520E+02 -0.12552E+01 -0.68720E-01 145 0.464E+00 0.507E+00
RMM:  43 -0.887034990119E+02 0.12419E+01 -0.95275E-01 145 0.545E+00 0.346E+00
RMM:  44 -0.899179872721E+02 -0.12145E+01 -0.69601E-01 147 0.464E+00 0.510E+00
RMM:  45 -0.887090983630E+02 0.12089E+01 -0.94088E-01 142 0.547E+00 0.342E+00
RMM:  46 -0.898958996580E+02 -0.11868E+01 -0.68101E-01 147 0.462E+00 0.512E+00
RMM:  47 -0.887119752044E+02 0.11839E+01 -0.93817E-01 142 0.543E+00 0.337E+00
RMM:  48 -0.898810921160E+02 -0.11691E+01 -0.68506E-01 149 0.464E+00 0.515E+00
RMM:  49 -0.887149032964E+02 0.11662E+01 -0.94807E-01 141 0.545E+00 0.333E+00
RMM:  50 -0.898688771465E+02 -0.11540E+01 -0.69777E-01 146 0.462E+00 0.518E+00
RMM:  51 -0.887154505611E+02 0.11534E+01 -0.94228E-01 141 0.544E+00 0.329E+00
RMM:  52 -0.898563194566E+02 -0.11409E+01 -0.68267E-01 151 0.464E+00 0.521E+00
RMM:  53 -0.887138792528E+02 0.11424E+01 -0.93836E-01 140 0.544E+00 0.324E+00
RMM:  54 -0.898450068695E+02 -0.11311E+01 -0.68500E-01 146 0.462E+00 0.524E+00
RMM:  55 -0.887150853364E+02 0.11299E+01 -0.95461E-01 140 0.543E+00 0.319E+00
RMM:  56 -0.898350463963E+02 -0.11200E+01 -0.69105E-01 148 0.462E+00 0.527E+00
RMM:  57 -0.887128917073E+02 0.11222E+01 -0.94546E-01 141 0.545E+00 0.314E+00
RMM:  58 -0.898213736552E+02 -0.11085E+01 -0.66544E-01 147 0.462E+00 0.529E+00
RMM:  59 -0.887064903571E+02 0.11149E+01 -0.93655E-01 142 0.542E+00 0.312E+00
RMM:  60 -0.898133215169E+02 -0.11068E+01 -0.66742E-01 148 0.459E+00
1 F= -.89813322E+02 E0= -.89816821E+02  d E =-.898133E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.144E-58 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.100E-09
reached required accuracy - stopping structural energy minimisation
writing wavefunctions

追求真理

25楼2012-02-28 19:21:27

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cavediger

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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

赞一下(1人)

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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普通回帖

liliangfang

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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

3楼2012-02-25 10:55:00

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liliangfang

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uuv2010(金币+1): 多谢提示 2012-02-25 17:23:53

初步建粒子位置的时候尽可能的准确些，然后再优化，ISIF的值也要设置，论坛里面有别人写好的优化步骤，你可以参考，另外80个粒子很多了，建议先优化小一点的结构

6楼2012-02-25 14:04:35

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cavediger

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liliangfang(金币+1): 多谢交流 2012-02-26 08:53:37

引用回帖:

4楼: Originally posted by bjmaowei25 at 2012-02-25 13:32:28:
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 ...

你这不是优化，就一单点，而且电子步都没收敛，好好研究一下IBRION.
另外，检查一下你的OUTCAR，看看是否有些原子间的距离不合理

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....

8楼2012-02-25 14:39:41

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cavediger

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liliangfang(金币+1): 多谢提示 2012-02-26 08:53:55

引用回帖:

7楼: Originally posted by bjmaowei25 at 2012-02-25 14:25:49:
谢谢版主的回复，我建立的粒子坐标，就是一个单元晶胞里面包含的的原子数目，而且用VESTA
打开POSCAR 文件，就可以得到单元晶胞，是不是没有设置ISIF值，就没有CONTCAR文件呢，
因为上述程序运行结果 CONTCAR ...

如果你的体系就一晶胞，那就不能再小了，否则有违体相材料结构；
POTIM再取小点，譬如0.15，再试一下，看看收敛情况；
把K mesh取成2x2x2，优化，收敛后调为4x4x4，cp CONTCAR POSCAR，再接着优化，比较得到的能量，如果两者差异较大，可再将K mesh调为5x5x5，在比较，如果没明显差异就可以了，如果差异不能接受，继续增加k点......

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....

9楼2012-02-25 14:50:47

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liliangfang

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uuv2010(金币+1): 多谢提示 2012-02-25 17:24:01

引用回帖:

7楼: Originally posted by bjmaowei25 at 2012-02-25 14:25:49:
谢谢版主的回复，我建立的粒子坐标，就是一个单元晶胞里面包含的的原子数目，而且用VESTA
打开POSCAR 文件，就可以得到单元晶胞，是不是没有设置ISIF值，就没有CONTCAR文件呢，
因为上述程序运行结果 CONTCAR ...

那到不是，CONTCAR没计算完一步就会更新一次，估计没有可能是没有计算完

10楼2012-02-25 15:38:12

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