[Wien] Problem in identifying the numbers in the case.int file

[Gerhard Fecher]

if you use w2web to edit the case .int
it will tell you above the editing window what the numbers mean, just count

or check the header from case.qtl , case.qtlup


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ali Allam [ali.allam at im2np.fr]
Gesendet: Donnerstag, 26. Januar 2012 15:12
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Problem in identifying the numbers in the case.int file

Dear  all

I am Ali ALLAM, 2nd year PhD


I work on WIEN2K from about 1 month


In my thesis, i must calculate the DOS of my crystals (that they are TETRAGONAL) using the WIEN2K software


So, first, i do an SCF calculation, and after i met a problem in the DOS calculation


My question is how to identify the numbers in the case.int file to calculate DOS


On internet, i see, 3 examples of this file :


First example : TiC
6
0   1   Total
1   4   Ti-d
1   5   Ti-Eg
1   6   Ti-T2g
2   2   C-s
2   3   C-p


Second example : TiC
8
0   1  Total
1   1  Ti-Tot
1   4  Ti-d
1   5  Ti-Eg
1   6  Ti-T2g
2   1  C-Tot
2   2  C-s
2   3  C-p


Third example : TiO2
7
0  1  Total
1  2  Ti-s
1  3  Ti-p
1  4  Ti-px
1  5  Ti-py
1  6  Ti-pz
2  1 O-Tot




So, in the third example, there is a disagreement, because, they use 4 = Px (in the 2nd column)
so the 4 = Ti-d in the first and the second example


I read the userguide without ssolving my problem


Can you please help me to solve this problem ?
and let me know, how to identify the numbers of the second column in the case.qtl file ?


Thanks a lot


Ali ALLAM
2nd year PhD - Physics of materials
IM2NP - Aix - Marseille University
Avenue Escadrille Normandie Niemen
13013 Marseille
FRANCE