[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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