[交流] 【求助成功】DOSCAR中的信息不全，没有site-projected DOS 已有9人参与

10  10   1   0
  0.1786177E+02  0.3912680E-09  0.3912680E-09  0.1166745E-08  0.5000000E-15
  1.00000000000000005E-004
  CAR
CaFe2As2                                
     20.00000000    -20.00000000 3501      3.96332741      1.00000000
    -20.000  0.0000E+00  0.0000E+00 #总的态密度信息，下同
    -19.989  0.0000E+00  0.0000E+00
    -19.977  0.0000E+00  0.0000E+00
…… ……
…… ……
  19.977  0.0000E+00  0.6800E+02
     19.989  0.0000E+00  0.6800E+02
     20.000  0.0000E+00  0.6800E+02 #总的态密度信息到此为止
     20.00000000    -20.00000000 3501      3.96332741      1.00000000 #分的态密度信息，下同
    -20.000  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    -19.989  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
    -19.977  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00  0.0000E+00
…… ……
…… ……

System = CaFe2As2 ThCr2Si2 DOS
PREC = Accurate
ISPIN = 1
ISMEAR = -5 #for DOS,tethraedron method with Blochl corrections
SGIMA = 0.02
ISTART = 0
EDIFF = 10E-5
ICHARG = 2 #SC-calculation
#ISIF = 2 #stress and relaxation
NSW = 0 #for DOS, the steps of ions relaxtions
IBRION = -1 #for DOS, ions no update, not moved

LREAL = Auto #for supercell or largecell
LORBIT = 11
EMIN = -10 #energy-range for DOS
EMAX = 15
NEDOS = 3501 #number of grid kpoints DOS
ENLMDL = -5 #no update charge for 3steps
NELMIN = 2 #min of two steps
NELM = 60

LPLANE = .TRUE. #parallelisation for linux cluster
NPAR = 4 #number of nodes
LSCALU = .FALSE.
NSIM = 4

6楼: Originally posted by Prettyswan at 2010-06-04 10:05:04
这个NPAR是并行计算的控制参数，在不设置NPAR时，默认为1，我开始算的时候没有设置NAPR不过结果也是一样的，说明书上的建议是对于linux cluster来说是NPAR=number of nodes；而且以前有人这么说过，我也试过，不过 ...

Originally posted by liu-jw09 at 2010-06-04 00:01:28:
不懂，帮顶

[ Last edited by liu-jw09 on 2010-6-4 at 00:04 ]

VASP.4.6 behaviour:
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   

System = CaFe2As2
PREC = accurate
ISPIN = 1
ISMEAR = -5
SGIMA = 0.2
ISTART = 0
EDIFF = 10E-4
ICHARG = 2
#ISIF = 2
#NSW = 0
#IBRION = 2
NELMDL = -6
LORBIT = 11
EMIN = -20
EMAX = 20
NEDOS = 3501

Originally posted by fanchen021 at 2010-06-03 23:04:34:
NPAR = 1 试试呢