1楼: Originally posted by hshmama at 2011-11-09 09:35:07:
看到个用来确定ENCUT 的脚本程序，请问这个脚本跟另外四个文件有什么区别，是单独运行这个脚本，还是跟另外四个文件一起运行，或者是把这个脚本放到某一个文件中？谢谢

2楼: Originally posted by likai0106 at 2011-11-09 09:41:30:
ENCUT脚本相当于INCAR和两外三个文件一起使用

3楼: Originally posted by hshmama at 2011-11-09 10:25:14:
为什么我运行ENCU脚本和另外三个文件后只输出output文件，里面显示Error reading item 'IMAGES' from file INCAR？谢谢

4楼: Originally posted by likai0106 at 2011-11-09 10:52:58:
能把你的脚本贴出来看看么

2楼: Originally posted by likai0106 at 2011-11-09 09:41:30:
ENCUT脚本相当于INCAR和两外三个文件一起使用

5楼: Originally posted by hshmama at 2011-11-09 10:54:49:
就是网上教材里的
#!/bin/sh
rm WAVECAR
for i in 150 200 250 300 350 400
do
cat > INCAR <<!
SYSTEM = Si-Diamond
ENCUT = $i
ISTART = 0 ; ICHARG = 2
ISMEAR = -5
PREC = Accurate
!
...

7楼: Originally posted by likai0106 at 2011-11-09 10:58:00:
我知道了，脚本是ENCUT.sh文件，所以优化时不要运行vasp，要用sh ENCUT.sh去做。

8楼: Originally posted by hshmama at 2011-11-09 11:00:22:
不好意思，刚接触VASP，这个sh ENCUT.sh是什么东西