[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.
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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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