[Wien] file format of case.int

[pboulet]

Dear all,

I had a problem (WIEN2k v19.2) with a DOS calculation: the DOS values were all zeros in the output files and the covered volume was 0%.

The command I used was: x tetra -hf, as a command line (not with the web GUI).

I saw in the mailing-list that it could be a problem of file format, so I checked this. According to the manual the format is 2i5…, which is what I had in my case.int file. And this is also what is given in the template file.

Hence I used a different format: (x4,2i2,…) and it worked fine.

I could not find where the format is given in the source code of tetra, but there is something strange.

Best,
Pascal


Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>










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