In data 03 agosto 2009 alle ore 18:44:51, MAHASIN ALAM <mahasinalam at yahoo.co.uk> ha scritto: > Can any one tell me how to get the Fermi Energy from PWSCF (QE) result > files. Thank you.
You only get the fermi energy if you used smearing to define the occupations; it is somewhere in the output of pw.x, just a couple of lines over "total energy". Otherwise, if you used fixed occupation you will get the energies of HOMO and LUMO orbitals (but only if nbands>nelec*2, otherwise LUMO would be impossible to compute) If you have specified fixed occupations, I think there is neither the fermi energy nor the HOME and LUMO, but I could be wrong. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
