for isolated atom, you need to perform spin-polarized DFT, and also you need to fix occupation number by using Hund's rule(use occupations card). -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Wed, Feb 9, 2011 at 2:56 PM, Changru Ma <crma at sissa.it> wrote: > Hi Tram, > > Please have a look at the User's Guide first: > > http://www.quantum-espresso.org/user_guide/node50.html#SECTION0001110240000000000000 > > Best wishes, > Changru > >> Hi Everyone, >> ? ? ?I'm trying to run the total energy calculation for a simple cubic of >> carbon, in which i'm using the lattice constant of 40 Bohrs (a.u) and the >> E >> cut off of 30 Ryd. ?this should be a very simple calculation. when I used >> K-points of 10x10x10, the calculation worked fine. However, I then wanna >> try >> with the K point of {gamma} and it kept giving me the error of " 1 >> eigensvalue is not converged". So my question is would you look at the >> input >> file and the (not-finished) out put file and let me know what might have >> been my mistakes? >> >> Thank you and have a great week, >> >> >> >> -- >> Tram Bui >> >> M.S. Materials Science & Engineering >> trambui at u.boisestate.edu >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > -- > Changru Ma, PhD Student > SISSA and Theory at Elettra Group > email: crma at sissa.it > > > ---------------------------------------------------------------- > ?SISSA Webmail https://webmail.sissa.it/ > ?Powered by SquirrelMail http://www.squirrelmail.org/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
