[Wien] Infinity cycle in LAPWSO

Oleg Artamonov arto at mail.nnz.ru
Sat Jul 12 22:05:47 CEST 2008


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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