On Sat, 2014-03-29 at 20:26 +0300, Elio Physics wrote: > Professor Paolo G. gave me a link for this problem.. I understood > that I need to increase the cutoff kinetic energy
did you also understand that you need first of all to check that the two systems you are comparing are the same? > which I did and I realized that the pressure goes down but to -6; > however the total force is still 0.4! > > > (1) Anyone knows how to solve this problem. > > > I have run the calculation again wih ibrav=0 instead of ibrav=6 and > the crystal axes were: > > > a(1) = ( 0.492694 0.853319 0.000001 ) > a(2) = ( 0.492685 -0.853314 -0.000001 ) > a(3) = ( 0.000001 0.000004 4.274389 ) > > > The pressure was -0.02 and the total force was 0.001 which was fine in > both scf and vc-relax. However when I redid an scf calculation with > ibrav=6 with c/a =4.274389 (which I read from the ibrav=0 calculation > with the same atomic positions of the "ibrav=0" calculation), I still > got P =-16 and total force=0.4. I was trying to convert the ibrav=0 > input to ibrav=6..did I do anything wrong? > > > > > Any help would be appreciated > > > Thanks > > > Elio Nahdan > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
