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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)
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?
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11楼2012-02-25 16:12:51
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bjmaowei25

铜虫 (小有名气)
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？
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12楼2012-02-25 16:57:48
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cavediger

金虫 (正式写手)
uuv2010(金币+1): 多谢提示 2012-02-25 18:07:37
引用回帖:
11楼: Originally posted by bjmaowei25 at 2012-02-25 16:12:51:
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?

是的，必须的，ibrion定义优化方法；
如果比例不对还是你要的材料吗？
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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....
13楼2012-02-25 17:32:55
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chgzhong

木虫 (正式写手)

【答案】应助回帖

感谢参与，应助指数 +1
fzx2008(金币+1): 谢谢指教 2012-02-25 18:29:10
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。
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14楼2012-02-25 18:16:00
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liliangfang

荣誉版主 (著名写手)
引用回帖:
12楼: Originally posted by bjmaowei25 at 2012-02-25 16:57:48:
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？

你检查一下你的POSCAR看看结构是否合理
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15楼2012-02-25 19:22:22
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guodonglin

至尊木虫 (职业作家)

【答案】应助回帖

感谢参与，应助指数 +1
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CONTCAR是空的。建议查看POSCAR,结构是否有问题，再增大NELM，说白了，你的电子步不收敛，一定要解决这个问题。
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16楼2012-02-26 19:29:31
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bjmaowei25

铜虫 (小有名气)
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
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17楼2012-02-27 00:22:56
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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
  0.0000000000000000  0.0000000000000000  0.2500000000000000
  0.5000000000000000  0.0000000000000000  0.2500000000000000
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  0.2500000000000000  0.2500000000000000  0.2500000000000000
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  0.5000000000000000  0.2500000000000000  0.5000000000000000
  0.2500000000000000  0.5000000000000000  0.5000000000000000
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  0.5000000000000000  0.7500000000000000  0.0000000000000000
  0.7500000000000000  0.5000000000000000  0.0000000000000000
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18楼2012-02-27 00:26:14
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bjmaowei25

铜虫 (小有名气)
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
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19楼2012-02-27 00:28:48
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bjmaowei25

铜虫 (小有名气)
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
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20楼2012-02-27 00:31:12
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