[Wien] Volume optimization of Fixed spin moment structure

[J.H. Mokkath, FB18]

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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