[Wien] optimize volume + min_lapw

[Tarik Ouahrani]

Thank you for your answer, I know the
procedure that you offered to me, my problem is that I have a curve
Energy (Volume), and I want to get c/a and u for each  Vi depending
on the pressure ,
 any suggestion !! 
cordialy  Tarik




Date: Wed, 14 Jan 2009 13:40:03 +0530
From: susanta.phy at gmail.com
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] optimize volume + min_lapw

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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