[Wien] optimization problem in a S-O case

Tarik Ouahrani tarik_ouahrani at hotmail.com
Fri Feb 8 10:24:58 CET 2008


Dear wien usersI have problem with the optimisation of the volume with the spin orbit coupling, if we looking at the file for the UG  
 #!/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
   
 we do not have an command with kind “ run_lapw -so 0.0001”donc ma question est peut on faire une optimisation en introduisant le S-O  
PS:  I do not speak about the min_lapw but only about Volume and a the c/a ratio
 I will appreciate your comments and advice    regards
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