| 查看: 1278 | 回复: 1 | |||
zhaoyue_ucla铁虫 (初入文坛)
|
[交流]
请问做relax和vc-relax calculation相对于scf，需要添加哪些cards？ 已有1人参与
|
|
如下是超胞的scf计算，需要对vacancy做relax, 本人新手，在网上找了很久如何做relax和vc relax的教程没找到T T，各位大侠能给点指导或者提供点相关资料我自己研究就Ok啦~多谢多谢！ &CONTROL calculation = 'scf' , pseudo_dir = './' , prefix = 'W_exc' , / &SYSTEM ibrav = 1, celldm(1) = 23.856, nat = 127, ntyp = 1, ecutwfc = 200 , ecutrho = 2000 , occupations = 'smearing' , degauss = 0.06 , smearing = 'marzari-vanderbilt' , exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS mixing_beta = 0.7 , / ATOMIC_SPECIES W 183.84000 w_pbe_v1.2.uspp.F.UPF ATOMIC_POSITIONS alat W 0.000000000 0.000000000 0.000000000 W 0.000000000 0.000000000 0.250000000 W 0.000000000 0.000000000 0.500000000 W 0.000000000 0.000000000 0.750000000 W 0.000000000 0.250000000 0.000000000 W 0.000000000 0.250000000 0.250000000 W 0.000000000 0.250000000 0.500000000 W 0.000000000 0.250000000 0.750000000 W 0.000000000 0.500000000 0.000000000 W 0.000000000 0.500000000 0.250000000 W 0.000000000 0.500000000 0.500000000 W 0.000000000 0.500000000 0.750000000 W 0.000000000 0.750000000 0.000000000 W 0.000000000 0.750000000 0.250000000 W 0.000000000 0.750000000 0.500000000 W 0.000000000 0.750000000 0.750000000 W 0.125000000 0.125000000 0.125000000 W 0.125000000 0.125000000 0.375000000 W 0.125000000 0.125000000 0.625000000 W 0.125000000 0.125000000 0.875000000 W 0.125000000 0.375000000 0.125000000 W 0.125000000 0.375000000 0.375000000 W 0.125000000 0.375000000 0.625000000 W 0.125000000 0.375000000 0.875000000 W 0.125000000 0.625000000 0.125000000 W 0.125000000 0.625000000 0.375000000 W 0.125000000 0.625000000 0.625000000 W 0.125000000 0.625000000 0.875000000 W 0.125000000 0.875000000 0.125000000 W 0.125000000 0.875000000 0.375000000 W 0.125000000 0.875000000 0.625000000 W 0.125000000 0.875000000 0.875000000 W 0.250000000 0.000000000 0.000000000 W 0.250000000 0.000000000 0.250000000 W 0.250000000 0.000000000 0.500000000 W 0.250000000 0.000000000 0.750000000 W 0.250000000 0.250000000 0.000000000 W 0.250000000 0.250000000 0.250000000 W 0.250000000 0.250000000 0.500000000 W 0.250000000 0.250000000 0.750000000 W 0.250000000 0.500000000 0.000000000 W 0.250000000 0.500000000 0.250000000 W 0.250000000 0.500000000 0.500000000 W 0.250000000 0.500000000 0.750000000 W 0.250000000 0.750000000 0.000000000 W 0.250000000 0.750000000 0.250000000 W 0.250000000 0.750000000 0.500000000 W 0.250000000 0.750000000 0.750000000 W 0.375000000 0.125000000 0.125000000 W 0.375000000 0.125000000 0.375000000 W 0.375000000 0.125000000 0.625000000 W 0.375000000 0.125000000 0.875000000 W 0.375000000 0.375000000 0.125000000 W 0.375000000 0.375000000 0.375000000 W 0.375000000 0.375000000 0.625000000 W 0.375000000 0.375000000 0.875000000 W 0.375000000 0.625000000 0.125000000 W 0.375000000 0.625000000 0.375000000 W 0.375000000 0.625000000 0.625000000 W 0.375000000 0.625000000 0.875000000 W 0.375000000 0.875000000 0.125000000 W 0.375000000 0.875000000 0.375000000 W 0.375000000 0.875000000 0.625000000 W 0.375000000 0.875000000 0.875000000 W 0.500000000 0.000000000 0.000000000 W 0.500000000 0.000000000 0.250000000 W 0.500000000 0.000000000 0.500000000 W 0.500000000 0.000000000 0.750000000 W 0.500000000 0.250000000 0.000000000 W 0.500000000 0.250000000 0.250000000 W 0.500000000 0.250000000 0.500000000 W 0.500000000 0.250000000 0.750000000 W 0.500000000 0.500000000 0.000000000 W 0.500000000 0.500000000 0.250000000 W 0.500000000 0.500000000 0.750000000 W 0.500000000 0.750000000 0.000000000 W 0.500000000 0.750000000 0.250000000 W 0.500000000 0.750000000 0.500000000 W 0.500000000 0.750000000 0.750000000 W 0.625000000 0.125000000 0.125000000 W 0.625000000 0.125000000 0.375000000 W 0.625000000 0.125000000 0.625000000 W 0.625000000 0.125000000 0.875000000 W 0.625000000 0.375000000 0.125000000 W 0.625000000 0.375000000 0.375000000 W 0.625000000 0.375000000 0.625000000 W 0.625000000 0.375000000 0.875000000 W 0.625000000 0.625000000 0.125000000 W 0.625000000 0.625000000 0.375000000 W 0.625000000 0.625000000 0.625000000 W 0.625000000 0.625000000 0.875000000 W 0.625000000 0.875000000 0.125000000 W 0.625000000 0.875000000 0.375000000 W 0.625000000 0.875000000 0.625000000 W 0.625000000 0.875000000 0.875000000 W 0.750000000 0.000000000 0.000000000 W 0.750000000 0.000000000 0.250000000 W 0.750000000 0.000000000 0.500000000 W 0.750000000 0.000000000 0.750000000 W 0.750000000 0.250000000 0.000000000 W 0.750000000 0.250000000 0.250000000 W 0.750000000 0.250000000 0.500000000 W 0.750000000 0.250000000 0.750000000 W 0.750000000 0.500000000 0.000000000 W 0.750000000 0.500000000 0.250000000 W 0.750000000 0.500000000 0.500000000 W 0.750000000 0.500000000 0.750000000 W 0.750000000 0.750000000 0.000000000 W 0.750000000 0.750000000 0.250000000 W 0.750000000 0.750000000 0.500000000 W 0.750000000 0.750000000 0.750000000 W 0.875000000 0.125000000 0.125000000 W 0.875000000 0.125000000 0.375000000 W 0.875000000 0.125000000 0.625000000 W 0.875000000 0.125000000 0.875000000 W 0.875000000 0.375000000 0.125000000 W 0.875000000 0.375000000 0.375000000 W 0.875000000 0.375000000 0.625000000 W 0.875000000 0.375000000 0.875000000 W 0.875000000 0.625000000 0.125000000 W 0.875000000 0.625000000 0.375000000 W 0.875000000 0.625000000 0.625000000 W 0.875000000 0.625000000 0.875000000 W 0.875000000 0.875000000 0.125000000 W 0.875000000 0.875000000 0.375000000 W 0.875000000 0.875000000 0.625000000 W 0.875000000 0.875000000 0.875000000 K_POINTS automatic 2 2 2 1 1 1 |
回复此楼» 猜你喜欢
全日制（定向）博士
已经有5人回复
-
假如你的研究生提出不合理要求
已经有10人回复
-
萌生出自己或许不适合搞科研的想法，现在跑or等等看？
已经有4人回复
-
Materials Today Chemistry审稿周期
已经有4人回复
-
参与限项
已经有3人回复
-
实验室接单子
已经有4人回复
-
对氯苯硼酸纯化
已经有3人回复
-
求助:我三月中下旬出站，青基依托单位怎么办？
已经有12人回复
-
所感
已经有4人回复
-
要不要辞职读博？
已经有7人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 关于pwscf进行优化的问题
已经有5人回复
2楼2014-11-25 17:29:41