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calculating ideal strength of crystal using VASP
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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 ] |
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72楼2018-04-10 20:45:10
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
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五星好评 感谢分享~