On Gio, Luglio 3, 2008 13:46, meisam aghtar wrote: > Dear all > ?how can i get the converged wave function?in a?scf calculation?
Dear Meisam, you don't have one wavefunction, but one Kohn-Sham single-particle wavefunction per kpoint per band. You can use pp.x to extract them after the calculation is finished. Please see the pp.x documentation for details (espresso/Doc/INPUT_PP for Q.E 3.x, espresso/Doc/INPUT_PP.html for qe 4.0) regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) +39 040 3787 511 http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
