[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

The parallel version has some restrictions: The site projected DOS is not evaluated in the parallel version in the following cases:
VASP.4.5, NPAR 6 =1 no site projected DOS
VASP.4.6, NPAR 6 =1, LORBIT=0-5 no site projected DOS

The wave function character is calculated, either by projecting the wavefunctions onto spherical harmonics that are non zero within spheres of a radius RWIGS around each ion (LORIT=1, 2), or using a quick projection scheme relying that works only for the PAW method (LORBIT=10,11,12, see below).

If the projector augmented wave method is used, LORBIT can also be set to 10, 11 or 12. This alternative setting selects a quick method for the determination of the spd- and site projected wave function character and does not require the specification of a Wigner-Seitz radius in the INCAR file (the RWIGS line is neglected in this case). The method works only for PAW POTCAR files and not for ultrasoft or norm conserving pseudopotentials.

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