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主要功能如下： 1）生成各类计算的INCAR、以及KPOINTS、POTCAR、POSCAR（表面） 2）查看结构优化过程收敛情况 3）处理能带、态密度、光学吸收等 4）辅助过渡太计算、零点能矫正等 5）找晶体对称性，文件格式转换等 This was written for VASP as a useful tools.
by Yi,Wencai,the group of professor Liu Jingyao at Jiin University.
Please contact me at yi.wencai@163.com if you have any question
At first,How to install ?
I sugggest you can use the command "sh install.sh" to install it.
or you to add the follow command in your environment variable(like .bashrc or /etc/profile)
for example:
export qvasppath=/export/apps/qvasp ## modify it as the path in your servers
export PATH=$qvasppath:$PATH
export PATH=$qvasppath/vtstscripts:$PATH
Then use command "qvasp -help" to get the useage.
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发表于 Post on 2017-9-18 09:34:56
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