[Wien] optimization(error)
Udai Pratap Verma
upv at airtelbroadband.in
Mon Jan 28 15:40:16 CET 2008
Dear wien2k user's I am getting some error message during optimization
of lattice parameter.
My case spin polarised.
I have edit optimize.job file as
# cp $i.clmsum CrAs.clmsum
# x dstart
x dstart -c
# run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
runsp_lapw -ec 0.0001
# min -I -j "run_lapw -I -fc 1.0 -i 40 "
# run_lapw -ec 0.0001
Error in uplapw1.error
'INILPW' - can't open
unit:18
'INILPW' - filename:
CrAs.vspup
'INILPW' - status: old form:
formatted
'LAPW1' - INILPW aborted unsuccessfully.
Thanking you
U.P. Verma
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