[Wien] problem running tetra with spin orbit

[SENAPATI, Laxmidhar]

On Tue, 22 Feb 2005 00:49:22 -0800
  "SENAPATI, Laxmidhar" <senapl at berkeley.edu> wrote:
> Dear Prof. Blaha and wien users,
>       I am trying to do magnetic calculation for fccNi. I have problem in generating DOS. When I 
> run  x tetra -up, I get the folllowing message
> STOP  LEGAL END TETRA
> 0.0u 0.0s 0:00 15% 46+350k 0+0io 14pf+0w.
> 
> The problem only occur when I take spin orbit coupling into account.
> Could anyone please let me know what I am doing wrong?
> 
>Following is the content in file fccni.int
> fcc Ni
>  -0.50 0.002 1.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)
>     6                      NUMBER OF DOS-CASES specified below
>     0    1   total         atom, case=column in qtl-header, label
>     1    2  Ni  tot
>     1    3   Ni  d
>     1    4   Ni  eg
>     1    5   Ni t2g
>     1    6   Ni p
> 
> 
> The content in file fccni.inso
> 
> WFFIL
>  4  0  0                      llmax,ipr,kpot
>  -10.0000   1.50000           emin,emax (output energy window)
>    0.  0.  1.                 direction of magnetization (lattice vectors)
>  1                           number of atoms for which RLO is added
>  1   -4.97      0.005        atom number,e-lo,de (case.in1), repeat NX times
>  0 0                         number of atoms for which SO is switch off; atom
> 
> 
> 
>  
> Laxmidhar Senapati
> Post Doctoral Fellow
> 406 Latimer Hall#1460
> University of California at Berkeley
> Department of Chemistry and Pitzer Center for Theoretical Chemistry
> Berkeley, CA 94720
> Phone: 510-643-1659
> email: senapl at berkeley.edu
>           senapl at holmium.cchem.berkeley.edu

Laxmidhar Senapati
Post Doctoral Fellow
406 Latimer Hall#1460
University of California at Berkeley
Department of Chemistry and Pitzer Center for Theoretical Chemistry
Berkeley, CA 94720
Phone: 510-643-1659
email: senapl at berkeley.edu
           senapl at holmium.cchem.berkeley.edu