Thanks for Haiping's reply. Simple relaxation requests a tolerance uplimit for the atomic force. I look it up in the INPUT file and find nothing to get control of that quantity. I could only that under the default set. Any one would like to answer it?
Thanks! Yang 2008/7/9 lan haiping <lanhaiping at gmail.com>: > Why not to read the Document and related INPUT ? > If you just want to do a simple relaxation for a molecule , two points > should be > taken into attention : > 1, The cell should be large enough to avoid image intetactions. > 2, gamma sampling for BZ > > P.S , please supply your affiliation > > On Wed, Jul 9, 2008 at 11:52 PM, ?? <sunyang198498 at gmail.com> wrote: >> >> Hi! >> how could I relax the atoms position without changing the cell parameters >> say, if i have a simple cubic cell with each point having a benzene >> structure. How could I relax the benzene's atoms, say, hydrogen and >> carbon with the fixed edge size within the simple cubic cell. >> >> Thank you, >> >> Yang >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Hai-Ping Lan > Department of Electronics , > Peking University , Bejing, 100871 > lanhaiping at gmail.com, hplan at pku.edu.cn > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
