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

[Ramkumar Thapa]

Dear Allam
Your NUMBERS pertains ro what ??
Prof.RKThapa
India
==========

2012/1/26 Ali Allam <ali.allam at im2np.fr>

> 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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>
>
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