[Wien] optimize volume + min_lapw

[susanta mohanta]

please do volume optimisation first depending upon your crystal structure,
i.e. vary volume or c/a or whatever
you like and then run scf and when it converges you ll find how much force
in respective atom(s) and then you
can decide the lattice to relax by running min -I -J "run_lapw -I -fc 1.0 -i
40.

so far as i know you can't do both the job simultaneously, so optimise
volume  and get lattice constants and
then you can force minimise by relaxing the lattice.

On Wed, Jan 14, 2009 at 1:32 AM, Tarik Ouahrani
<tarik_ouahrani at hotmail.com>wrote:

>
>
> 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
>
>
>
>
>
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-- 
SUSANTA K MOHANTA
RESEARCH SCHOLAR
DEPT.OF PHYSICS
IIT KHARAGPUR
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