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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

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
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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

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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

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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

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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

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3楼2012-02-25 10:55:00

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 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
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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
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1 F= -.72751707E+03 E0= -.72736524E+03  d E =-.455502E+00

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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

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