| 查看: 13973 | 回复: 77 | |||
| 本帖产生 1 个 1ST强帖 ，点击这里进行查看 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[资源]
calculating ideal strength of crystal using VASP
|
|||
|
http://code.google.com/p/ideal-strength-vasp/downloads/list Recently, I write a python script to calculate ideal strength of crystal combination with VASP. You can download it from above website. the details is found from readme in wiki at that website. Introduction About method details, please see PRL 82,2713(1999) Details First you need to modify vasp code. If you want to calculate ideal tensile strength, you should add 'FCELL(1,1)=0.0' to constr_cell_relax.F of vasp code. And if you choose ideal shear strength, you should add 'FCELL(1,3)= 0.0' and 'FCELL(3,1) = 0.0' to constr_cell_relax.F of vasp code. Here, you need to recompile vasp. second, you should prepare input.dat and this file as below: POSCAR 0.02 #strain 20 #step -45.0 -35.264390 0.0 # rotate Z, Y and X. 1 # 1 tensile, 2 shear mpiexec -np 8 vasp.4.6 The first line is the name of POSCAR. The second line is strain of distortion. The third line is total step of distortion. The fourth line is degree of rotation. This is for calculating special orientation. For example, if you want to calculating ideal strength of Diamond along 100, you just set 0.0 0.0 0.0. If you want to calculate 110 orientation, you need set -45.0 0.0 0.0. If you want to calculate 111 orientation, you need set -45.0 -35.264390 0.0. The five line is to choose tensile of shear. The sixth line is execute command.  [ Last edited by gavinliu7390 on 2011-5-20 at 14:09 ] 由于最近发现很多人，管我要执行的例子，特此传一个，希望有助于大家。 如有问题，可以发email给我 lhy@calypso.cn[ Last edited by gavinliu7390 on 2013-11-4 at 01:42 ] 由于之前用的google code，但是google code虽然现在支持下载，但以后有可能关闭。所以我又提供了一个新的下载链接。 https://sourceforge.net/projects/ideal-strength-vasp/ [ Last edited by gavinliu7390 on 2015-3-14 at 08:31 ] |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : diamond_strength.tar.bz2
2013-11-04 01:40:57, 529.88 K
» 本帖已获得的红花（最新10朵）
墨明棋妙陈» 猜你喜欢
参与限项
已经有5人回复
-
推荐一本书
已经有7人回复
-
有没有人能给点建议
已经有5人回复
-
假如你的研究生提出不合理要求
已经有12人回复
-
全日制（定向）博士
已经有5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
-
对氯苯硼酸纯化
已经有3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
|
本帖内容被屏蔽 |
77楼2020-08-10 10:09:49
好东西，值得收藏！ 5楼2011-05-20 14:19:51
7楼2011-06-26 23:29:59
8楼2011-06-27 22:51:07
简单回复
sars5183楼
2011-05-20 13:18
回复
五星好评 感谢分享~