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/
