[Wien] optimize volume + min_lapw

[Tarik Ouahrani]

Dear wien2k user
I would like to optimize the volume and at the same time relax the internal position 'u', and if possible to optimize E (c / a, u) at the same time, changing the script  optimize. Job in the following manner:
Which means the following (run_lapw -ec 0.0001) will replace this  (min -I -j "run_lapw -I -fc 1.0 -i 40 ")
 
 (Vary VOLUME with constant a:b:c ratio ) + (min_lapw) 
 
#!/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 TiC.clmsum &&  ! -z TiC.clmsum) then
   x dstart -super
 endif
 if (-e TiC.clmup &&  ! -z TiC.clmup) then
   x dstart -super -up
   x dstart -super -dn
 endif
  
foreach i ( \
                                           TiC_vol__-5.0  \
                                           TiC_vol__-2.0  \
                                           TiC_vol___0.0  \
                                           TiC_vol___2.0  \
                                           TiC_vol___5.0  \
 )
  
 rm TiC.struct              # NFS-bug
 cp  $i.struct TiC.struct
  
 # Please uncomment and adapt any of the lines below according to your needs 
 # if you have a previous optimize-run:
 #    cp  $i.clmsum TiC.clmsum
 #    cp  $i.clmup TiC.clmup
 #    cp  $i.clmdn TiC.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 TiC.clmup &&  ! -z TiC.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 "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
    
and if not what is the most exact method
Thank you in advance
 
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