[Wien] Correct Script Structure Optimization

[hüsnü kara]

Dear Miss/Mrs./Mr.

I just started to use WIEN2k. I want to do structure optimization for TiC.
I have tried to write correct script, but I have not accomplished. There
are two script files in addition. First is the original script, second is
trial  of correct script. Please help me.

Best regards,


2014-02-07 10:16 GMT+02:00 hüsnü kara <husnukara34 at gmail.com>:

> Dear Miss/Mrs./Mr.
>
> I just started to use WIEN2k. I want to do structure optimization. I have
> tried to write correct script, but I have not accomplished. There are two
> script files in addition. First is the original script, second is trial  of
> correct script. Please help me.
>
> Best regards,
>
> --
> *Research & Education Assistant Hüsnü KARA*
> *PhD Candidate*
> *Department of Physics, Faculty of Science and Arts, Yıldız Technical
> University*
> *Office: E-1025*
> *Office Phone: +902123834275 <%2B902123834275>*
> *Davutpaşa Campus, 34220 Esenler / İstanbul / Turkey*
>
>



-- 
*Research & Education Assistant Hüsnü KARA*
*PhD Candidate*
*Department of Physics, Faculty of Science and Arts, Yıldız Technical
University*
*Office: E-1025*
*Office Phone: +902123834275*
*Davutpaşa Campus, 34220 Esenler / İstanbul / Turkey*
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#!/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_-10.0  \
                                           TiC_vol__-5.0  \
                                           TiC_vol___0.0  \
                                           TiC_vol___5.0  \
                                           TiC_vol__10.0  \
 )
  
 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 0.00001         # -p -it 
 #    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
    
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