按照网站的说明做的。
首先下载解压Tar files Version 2.04, July 11, 2011
VTST Code: vtstcode.tar.gz
VTST Scripts: vtstscripts.tar.gz
找到 main.F
Find and replace:
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
LATT_CUR%A,LATT_CUR%B,IO%IU6)
with
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
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然后修改makefile
Replace the line
tet.o hamil.o steep.o \
with the lines
tet.o hamil.o steep.o dimer.o dynmat.o neb.o lanczos.o instanton.o \
sd.o cg.o qm.o lbfgs.o bfgs.o fire.o opt.o \
The objects dynmat.o, neb.o, dimer.o, lanczos.o, and instanton.o must be in the SOURCE list before chain.o appears. The optimizer objects, sd.o, cg.o, qm.o, lbfgs.o, bfgs.o, and fire.o must appear before the optimizer driver opt.o. Nothing else needs to be done. This code will not change the working of any other part of vasp.
上述不知对否,大家看看,指导下。
vtstscripts怎么用起来
我把vtstscripts.tar.gz 解压出来,加了权限。往下就不知怎么做了,大家指导下。
SCRIPTS
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The following are a set of scripts to perform common tasks to help with VASP calculations, and particularly with transition state finding. The included Vasp.pm perl module contains several simple routines that are used by many of the scripts.
Download the scripts: vtstscripts.tar.gz
Install by uncompressing this file, and adding the vtstscripts directory to your path. ???
nebmake.pl nebmovie.pl 这都需要用到啊。
可是输入命令却显示找不到
[sss@node249 100]# nebmake.pl POSCAR.IS POSCAR.FS 4
-bash: nebmake.pl: command not found |