[Wien] problem in mini for spinpolarized case
Eeuwe Sieds Zijlstra
zijlstra at physik.uni-kassel.de
Tue Dec 11 11:11:48 CET 2007
Dear Ravindran Ponniah,
At the moment I am using the following script to minimize spin-polarized
systems:
## begin script
#!/bin/sh
for i in 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25
26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
do
min_lapw -sp -NI -j "runsp_lapw -I -i 100 -fc 0.1" -s 1
cp case_${i}.clmsum case.clmsum
cp case_${i}.clmup case.clmup
cp case_${i}.clmdn case.clmdn
done
exit 0
## end script
Everytime when min_lapw crahses (after every iteration) this script
restores the case.clm* files. Maybe this will help you until the real
problem has been resolved.
Kind regards,
Eeuwe Zijlstra
Theoretical Physics
University Kassel
Germany
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