Generates optimize.job script:

x optimize

Edit optimize.job file according to your needs:

#!/bin/csh -f

 foreach i ( \

        tic_vol_-10.0  \

        tic_vol__-5.0  \

        tic_vol___0.0  \

        tic_vol___5.0  \

        tic_vol__10.0  \

 )

     cp  $i.struct tic.struct

 #    cp  $i.clmsum tic.clmsum

 #    x dstart

 #    run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm 

     run_lapw -ec 0.0001

     set stat = $status

     if ($stat) then

        echo "ERROR status in" $i

        exit 1

     endif

     save_lapw  $i

 #    save_lapw  -f -d XXX $i    

 end

Execute optimize.job script:

 

optimize.job

Plot E-V curve:

 

using w2web

 

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