[交流] 【求助】算态密度LORBIT取多少合适

Originally posted by gleerat at 2010-11-18 20:37:58:
看看LORBIT等于几，这个控制着DOSCAR中分轨道信息
另外使用并行版的VASP时，使用的赝势不一样对DOSCAR的内容也是有影响的

integer        RWIGS line in INCAR        files written         
0        line required        DOSCAR and PROCAR file         
1        line required        DOSCAR and lm decomposed PROCAR file         
2        line required        DOSCAR and lm decomposed PROCAR file + phase factors         
5        line required        PROOUT file         
10        not read        DOSCAR and PROCAR file         
11        not read        DOSCAR and lm decomposed PROCAR file         
12        not read        DOSCAR and lm decomposed PROCAR file + phase factors

The parallel version has some restrictions: The site projected DOS is not evaluated in the parallel version in the following cases :

VASP.4.5, NPAR1≠1                    no site projected DOS
VASP.4.6, NPAR≠1, LORBIT=0-5        no site projected DOS

Originally posted by gleerat at 2010-11-18 20:37:58:
看看LORBIT等于几，这个控制着DOSCAR中分轨道信息
另外使用并行版的VASP时，使用的赝势不一样对DOSCAR的内容也是有影响的