[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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