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

Gerhard Fecher fecher at uni-mainz.de
Thu Jan 26 18:03:56 CET 2012


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


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