On Thu, 14 Jan 2010 17:35:58 +0100, saqib javaid <javaid at ipcms.u-strasbg.fr> wrote: > Dear paulo,
Lorenzo is the name. > Thanks a lot for your reply. If i understand correctly, epsilon is the > smearing applied in SCF cycle ??? No, it's a small number that suits your taste (e.g. the 1meV in your example) > secondly, as per input description on QE website, emin and emax are in > eV. Is there some kind of contradiction?? Nope, I rechecked and there is actually an internal conversion from eV to Ry. Have you checked the other point? I.e. have you set emax to Efermi+1meV or just to 1meV ?? cheers -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/