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-ma...@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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > ____________________________ Victor Y. Zenou PhD student Department of Materials Engineering BGU? -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111110/8343db7d/attachment.htm>
