[Wien] How to obtain total DOS from partial DOS

Shu Miao shu at caltech.edu
Thu Nov 16 20:40:45 CET 2006


Dear Wien2k users
I am trying to get the DOS. The calculation converged well. The material
contains only Mg (atom1, multiplicity=2) and Si (atom2, multiplicity=1). I
calculated the total, Mg-s,p and Si-s,p density of states.
The calcualted DOS plots look plausible. However, when I look into the
case.dos1ev file. I can not match the total DOS as the sum of all partial
DOS. The following is the case.int and part of the case.dos1ev files.

case.int
ATOM  1  tot,0,1,2,D-eg,D-t2g,3
ATOM  2  tot,0,1,2,D-eg,D-t2g,3
********************
-0.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>;de)
    5                      NUMBER OF DOS-CASES specified below
    0    1   total         atom, case=column in qtl-header, label
    1    2   Mg s
    1    3   Mg p
    2    2   Si s
    2    3   Si p
*******************

part of case.dos1ev
*********************
energy       total         Mg-s            Mg-p         Si-s          Si-p
-1.98277    2.00534225    0.05024105    0.14825624    0.02962027    0.60823357
-1.95556    2.06442499    0.04905552    0.15406883    0.02914895    0.63181162
-1.92835    2.02583766    0.04778546    0.15044349    0.02866209    0.62284130
-1.90114    1.98196876    0.04653511    0.14624690    0.02820274    0.61220896
-1.87393    1.99044991    0.04536311    0.14697947    0.02777631    0.61907011
*********************

As you can see, the sum (col.3+col4)*2+(col.5+col.6) does not match col.2.
Can anyone help me to find out the reason? Did I make any mistake?
Thanks

Shu Miao


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