||
Download iso.tar.gz (about 11 MB) into that directory.
Unpack the files using the command:
tar zxf iso.tar.gzDelete iso.tar.gz.
Add an environment variable ISODATA which contains the full path to the isobyu directory. For example, if the full path is /usr/local/common/isobyu/, then the command in c shell would be:
setenv ISODATA /usr/local/common/isobyu/Everything should be ready to run. Try running ISOTROPY by entering the command, iso.
------------------------
对于我的Redhat系统,使用类似
export ISODATA=/usr/local/common/isobyu/ 命令。
2)到Duke大学的网站http://materials.duke.edu/awrapper.html上在线判断(针对VASP),或者下载上面的AFLOW软件包,装在自己的系统上,使用aconvasp的相关命令来判断晶体对称性(似乎使用的也是ISOTROPY,不过输入文件比较省事)。
3)最麻烦的一种方法,也是针对vasp,安装phonopy,使用
phonopy --symmetry --tolerance=1.0e-3 -c POSCAR
Archiver|手机版|科学网 ( 京ICP备07017567号-12 )
GMT+8, 2024-8-17 05:39
Powered by ScienceNet.cn
Copyright © 2007- 中国科学报社