[Wien] optimize volume + min_lapw
Tarik Ouahrani
tarik_ouahrani at hotmail.com
Tue Jan 13 21:02:15 CET 2009
Dear SUSANTA K MOHANTA
Thanks a lot for your reply, looking at my script, I have already x dstart uncomment, I don't have spin polarized nor complex system, I don't want to use run_lapw or runsp_lapw, but min -I -j "run_lapw -I -fc 1.0 -i 40, exactly I would like to optimize at the same time the volume and relax my compound that has internal position, So is it possible to use the min_lapw script instead of run_lapw -ec 0.0001, wathever you have another suggestion, I'll be thankful in advance
Sincerly
_________________________________________________________________
Découvrez tout ce que Windows Live a à vous apporter !
http://www.microsoft.com/windows/windowslive/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090114/bc023bd6/attachment.html
More information about the Wien
mailing list