[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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