4楼: Originally posted by condensed at 2012-05-24 01:23:37
Diamond:

INCAR:

SYSTEM = diamond
PREC = Accurate
ENCUT = 600.0
EDIFF = 1e-6
ISMEAR = 0
SIGMA = 0.05
POTIM = 0.100
LCHARG = FALSE
LWAVE = FALSE
IBRION=6
ISIF=3
NFREE=4
EDIFFG = 1e-5
...

11楼: Originally posted by liliangfang at 2012-08-27 21:01:09
请问这结果怎样处理恩，谢谢...

12楼: Originally posted by condensed at 2012-08-28 00:22:31
OUTCAR 里面直接有结果...

13楼: Originally posted by liliangfang at 2012-08-28 07:31:53
看到了，我是问怎么处理，这个值好像很大...

6楼: Originally posted by ufo991 at 2012-05-29 10:52:13
NFREE=2是不是也可以？还有在计算时候它会自动找对称性，在计算时候出现K点不匹配VERY BAD NEWS! internal error in subroutine IBZKPT:Reciprocal lattice and k-lattice belong to different class of lattices. ...

3楼: Originally posted by fanarsenal at 2012-05-22 17:38:26
其他的设置会不会跟这个有冲突的说，我增加了这三项，为保险起见还增加了NSW=1，结果却是没法从INCAR中读取ISTART，#掉ISTART之后，又会读不出下面的，不知为什么……...

17楼: Originally posted by mitong at 2012-09-30 20:59:59
请问VASP应力应变法得到的弹性常数矩阵中的 XX          YY          ZZ          XY          YZ          ZX  是否对应着能量法计算出的1 2 3 4 5 6 也就是说应力应变法得到的矩阵对角线上的数是否和能量法的相对 ...