[Wien] file format of case.int

[Gavin Abo]

The 2i5 is that in reference to line 4 seen on page 214 of the WIEN2k 
21.1 usersguide [1] (which looks like it has not changed from that of 
WIEN2k 19.2 for that)?

In x_lapw under case tetra, it looks like case.int is unit 5.

In SRC_tetra/tetra.f, it looks like it is reading free form on line 256:

          READ(5,*,err=998) IATOM,ICOLUM

Maybe the Fortran compiler is controlling the size of what look to be 
integer variables.  You may want to mention what compiler and its 
version you are using.

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

On 5/5/2021 2:47 AM, pboulet wrote:
> 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>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210505/2b8c6714/attachment.htm>