<DIV>Hi, prof. Marks</DIV>
<DIV>I use iterative diagonalization as a stranrd. And indeed it shortens the time (24 hr perpoint is with iterative diagonalization) </DIV>
<DIV>Thanks. Victor<BR><BR>----- Original Message -----<BR>From: Laurence Marks <L-marks@northwestern.edu><BR>Date: Thursday, November 10, 2011 1:06<BR>Subject: Re: [Wien] Volume optimizer for orthorhombic structre<BR>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><BR><BR>> 2011/11/9 Viktor Zano <zanov@bgu.ac.il>:<BR>> > Dear Wien2k users<BR>> > I have to do a volume optimizer for orthorhombic structure, <BR>> without keeping<BR>> > the ratio a/b/c constant, so this is 3D problem.<BR>> > It is a large cell with heavy atoms,so each point takes more <BR>> than 24 hours.<BR>> > I can do it either manualy or automaticaly.<BR>> > Does anyone have a good idea how to save calculations time?<BR>> <BR>> Use iterative diagonalization.<BR>> <BR>> > Your help is needed!<BR>> > Thanks, Victor<BR>> ><BR>> > ____________________________<BR>> > Victor Y. Zenou<BR>> > PhD student<BR>> > Department of Materials Engineering<BR>> > BGU<BR>> > _______________________________________________<BR>> > Wien mailing list<BR>> > Wien@zeus.theochem.tuwien.ac.at<BR>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> ><BR>> ><BR>> <BR>> <BR>> <BR>> -- <BR>> Professor Laurence Marks<BR>> Department of Materials Science and Engineering<BR>> Northwestern University<BR>> www.numis.northwestern.edu 1-847-491-3996<BR>> "Research is to see what everybody else has seen, and to think what<BR>> nobody else has thought"<BR>> Albert Szent-Gyorgi<BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> </DIV><BR><BR>____________________________
<br>Victor Y. Zenou
<br>PhD student
<br>Department of Materials Engineering
<br>BGU</BR></BR>