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gleerat

木虫 (正式写手)

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专业: 凝聚态物性 II ：电子结构

[交流] 【其他】问，DOSCAR的格式？已有3人参与

DOSCAR中的分态密度的一部分，第一列是能量，后边的九列是什么？

引用回帖:

15.00000000 -10.00000000 5000    5.46520431    1.00000000
-10.000  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
   -9.995  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
   -9.990  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
   -9.985  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
   -9.980  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
   -9.975  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
   -9.970  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
   -9.965  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
   -9.960  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
   -9.955  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
   -9.950  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
   -9.945  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
…… …… ……
…… …… ……

说明书上是这样说的：

引用回帖:

If RWIGS or LORBIT (Wigner Seitz radii, see section 6.326.33) is set in the INCAR file, a lm- and site-projected DOS is calculated and also written to the file DOSCAR.
…… ……
Information on the individual spin components is available only for the site projected density of states, which has the format:
energy s-DOS(total) s-DOS(mx) s-DOS(my) s-DOS(mz) p-DOS(total) p-DOS(mx) ...
In this case, the (site projected) total density of states (total) and the (site projected) energy resolved magnetization density in the (mx), (my) and (mz) direction are available.

在下看不懂。这九列（不算能量）怎么回事？

引用回帖:

energy s-DOS(total) s-DOS(mx) s-DOS(my) s-DOS(mz) p-DOS(total) p-DOS(mx) ...

要是按照这个格式来，到就是从s(tot)到d(tot)，d轨道就没有分量了，这样是怎么回事？如果不是按照这个来，那么按照哪个来？谢谢。
我的INCAR：

引用回帖:

System = CaFe2As2 ThCr2Si2 DOS
PREC = Accurate
ISPIN = 1
ISMEAR = -5 #for DOS,tethraedron method with Blochl corrections
SGIMA = 0.02
ISTART = 1 #contiune from wavecar
EDIFF = 10E-5
ICHARG = 11 #non SC-calculation,to obtain egenvalues
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 #use the PAW
EMIN = -10
EMAX = 15
NEDOS = 5000
ENLMDL = -5 #no update charge for 3steps
NELMIN = 2 #min of two steps
NELM = 60

LPLANE = .TRUE. #for linux cluster, as follow
NPAR = 1 #for site-projected DOS
LSCALU = .FALSE.
NSIM = 4

[ Last edited by gleerat on 2010-6-5 at 15:08 ]

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