Originally posted by fulin at 2010-09-20 21:29:08:

好了，其他我算是看懂了，关键不知你加的U值5.3是根据什么加的？谢谢你！劳驾！

Originally posted by sunyang1988 at 2010-09-20 21:51:59:

这个是文献里查的，也可以自己拟合。U可以通过与实验结果拟合的出来，一般通过一种实验参数拟合的U拿来算其他性质都可以符合的很好。其实U是可以自洽计算出来的，这样保证了第一性原理计算的“纯洁性”（除了几 ...

Originally posted by sunyang1988 at 2010-09-20 20:18:00:

是的，不需要改POTCAR，这是我驰豫l磷酸铁锂晶胞的一个INCAR，你可以参考一下
SYSTEM = 4*LiFePO4    
ISTART = 0
ICHARGE = 2
ISIF = 3
IBRION = 2
POTIM = 0.2
NSW = 2000
ISMEAR =  ...

Originally posted by sunyang1988 at 2010-09-20 20:18:00:

是的，不需要改POTCAR，这是我驰豫l磷酸铁锂晶胞的一个INCAR，你可以参考一下
SYSTEM = 4*LiFePO4    
ISTART = 0
ICHARGE = 2
ISIF = 3
IBRION = 2
POTIM = 0.2
NSW = 2000
ISMEAR =  ...

Originally posted by fulin at 2010-09-25 18:49:58:

还得再麻烦你，问一下，我想算Gd,但是稀土金属都没有LDA势，只有GGA,所以只能用GGA+U方法算了，那GGA+U又怎么设参数？我差好多，只都是LDA+U的！谢谢！

Originally posted by sunyang1988 at 2010-09-20 19:30:38:

不用新的赝势，只是加上+U的参数就可以，具体见
http://cms.mpi.univie.ac.at/vasp ... ction_L_S_DA_U.html

Originally posted by freshman8185 at 2011-01-13 15:51:54:

您好，那CASTEP中的您会设置参数吗，能麻烦告诉我下吗，CASTEP中好像没这么专业的参数设置的。。。

Originally posted by sunyang1988 at 2011-01-13 18:47:52:

我没用过castep，MS中的catsep中貌似就有，如图所示


[ Last edited by sunyang1988 on 2011-1-13 at 18:58 ]