[Pw_forum] Ultrasoft or Norm conserinvg PP for Ce

2016-03-07 Thread Mostafa Youssef
Dear all, I wonder if there is a reasonably performing Ce PP, US or NC , with 12 valence electrons and non-linear core correction. Thank you, Mostafa MIT ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Orbital weight for bandstructure calculation in quantum espresso

2016-03-07 Thread L.M J
Dear all I saw few papers include the orbital weight in their calculated band structure. For example, certain band energy is contributed by hybridization from "s & p" orbitals including how much percent of each orbital. Or see the example page(http://gvallver.perso.univ-pau.fr/?p=587) It there an