optimize.job

#!/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)
 #      activate min_lapw
 #      modify the   save_lapw    command

# if (-e Sb2Te3.clmsum &&  ! -z Sb2Te3.clmsum) then
#   x dstart -super
# endif
# if (-e Sb2Te3.clmup &&  ! -z Sb2Te3.clmup) then
#   x dstart -super -up
#   x dstart -super -dn
# endif

foreach i ( \
                                        Sb2Te3_vol__15.0  \
                                        Sb2Te3_vol__18.0  \
 )

 rm -f Sb2Te3.struct              # NFS-bug
 cp  $i.struct Sb2Te3.struct

 # Please uncomment and adapt any of the lines below according to your needs
 # if you have a previous optimize-run:
 #    cp  $i.clmsum Sb2Te3.clmsum
 #    cp  $i.clmup Sb2Te3.clmup
 #    cp  $i.clmdn Sb2Te3.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 Sb2Te3.clmup &&  ! -z Sb2Te3.clmup) then
#     clmextrapol_lapw -up
#     clmextrapol_lapw -dn
# endif

 run_lapw -cc 0.00001 -p   # -in1new 3 -in1orig
 #    runsp_lapw -ec 0.0001
 #    min -I -j "run_lapw -I -fc 1.0 -i 40 "

     set stat = $status
     if ($stat) then
        echo "ERROR status in" $i
        exit 1
     endif
 save_lapw  ${i}
 #    save_lapw  -f -d XXX $i
 end