[Wien] Infinity cycle in LAPWSO

[Peter Blaha]

Please change your input file and define some direction of magnetization.
    0.  0.  1.       direction of magnetization (lattice vectors)


Oleg Artamonov schrieb:
> Dear Wien team,
> 
> I have some troubles with my compilation of Wien2k_08. For this reason I 
> started, as a test, the calculation of W with SO using downloaded 
> "Wien2k-executable".
> The calculation without SO is OK. Then I started initiso and LAPWSO. In the 
> first SCF-cycle LAPW0 and LAPW1 are OK, but LAPWSO starts Infinity cycle, in 
> my opinion. I have input  in the case.inso  various energy of RLO but every 
> time the computer starts infinity loop. I have been waiting for 30 minutes, 
> but no changes has been obtained.
> 
> Computer - CoreDuo, OS - Fedora fc8.
> 
> Thanks in advance,
>                                     Oleg Artamonov.
> ---------------------------------------------------
> File case.inso
> 
> WFFIL
>  4  1  0                      llmax,ipr,kpot
>  -10.0000   10.0000           emin,emax (output energy window)
>    0.  0.  0.                 direction of magnetization (lattice vectors)
>  1                           number of atoms for which RLO is added
>  1   -5.50      0.005          atom number,e-lo,de (case.in1), repeat NX 
> times
>  0 0 0 0 0                    number of atoms for which SO is switch off; 
> atoms
> -------------------------------------------------- 
> 
> 
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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