Dear Laurence Marks,
Thanks for your informative reply. Actually I would like to optimize my
structure after doing FSM of 0 and 6 Bohr magnetons. The following file is the
optimize job script for 0 Bohr magneton optimization. I suspect that the problem
might be here in the script. As I am not well experienced with this optimize
script, could you please guide me how to modify this script for FSM case...
#!/bin/csh -f
# Modify this script according to your needs:
# Uncomment one of the lines ... to adjust
# starting electron density: either use
# clmextrapol
# or a clmsum file from a previous run (with smaller k-mesh,...)
# convergence criteria,
# spin-polarization (change run_lapw to runsp_lapw)
if (-e FeRhdim.clmsum && ! -z FeRhdim.clmsum) then
x dstart -super
endif
if (-e FeRhdim.clmup && ! -z FeRhdim.clmup) then
x dstart -super -up
x dstart -super -dn
endif
foreach i ( \
FeRhdim_vol__-4.0 \
FeRhdim_vol__-2.0 \
FeRhdim_vol___0.0 \
FeRhdim_vol___2.0 \
FeRhdim_vol___4.0 \
)
rm FeRhdim.struct # NFS-bug
cp $i.struct FeRhdim.struct
# Please uncomment and adapt any of the lines below according to your needs
# if you have a previous optimize-run:
# cp $i.clmsum FeRhdim.clmsum
# cp $i.clmup FeRhdim.clmup
# cp $i.clmdn FeRhdim.clmdn
# if you want to start with dstart:
# x dstart # -c
# x dstart -up # -c
# x dstart -dn # -c
# recommended option: use charge extrapolation
clmextrapol_lapw
if (-e FeRhdim.clmup && ! -z FeRhdim.clmup) then
clmextrapol_lapw -up
clmextrapol_lapw -dn
endif
run_lapw -ec 0.0001 # -in1new 3 -in1orig
# runsp_lapw -ec 0.0001
# min -I -j "runsp_lapw -I -fc 5.0 -i 10 "
set stat = $status
if ($stat) then
echo "ERROR status in" $i
exit 1
endif
save_lapw ${i}
# save_lapw -f -d XXX $i
end
Thanks in advance,
MOkkath
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