[Wien] Volume optimizer for orthorhombic structre

[Viktor Zano]

Hi, prof. Marks
I use  iterative diagonalization as a stranrd. And indeed it shortens the time (24 hr perpoint is with  iterative diagonalization) 
Thanks. Victor

----- Original Message -----
From: Laurence Marks <L-marks at northwestern.edu>
Date: Thursday, November 10, 2011 1:06
Subject: Re: [Wien] Volume optimizer for orthorhombic structre
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

> 2011/11/9 Viktor Zano <zanov at bgu.ac.il>:
> > Dear Wien2k users
> > I have to do a volume optimizer for orthorhombic structure, 
> without keeping
> > the ratio a/b/c constant, so this is 3D problem.
> > It is a large cell with heavy atoms,so each point takes more 
> than 24 hours.
> > I can do it either manualy or automaticaly.
> > Does anyone have a good idea how to save calculations time?
> 
> Use iterative diagonalization.
> 
> > Your help is needed!
> > Thanks, Victor
> >
> > ____________________________
> > Victor Y. Zenou
> > PhD student
> > Department of Materials Engineering
> > BGU‎
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> 
> 
> 
> -- 
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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> 

____________________________
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU‎
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