Dear users and developers, Lately I am calculating the phonons of Na at high pressure (65-105 GPa). At these pressures core overlap is significant and 2s and 2p states should be treated as valence electrons. However, phonons calculated with the ultra-soft pseudopotentials available at http://www.quantum-espresso.org/pseudo.php are really difficult to converge at q points close to gamma. This is not so if the norm-conserving Na.pz-n-vbc.UPF pseudo, with just 3s states in the valence, is used. Nevertheless, cores overlap and I do not trust my phonon calculation at all.
Considering these aspects, I wonder if someone has ever generated a norm-conserving pseudopotential of Na including 2s and 2p states in the valence. I could try to generate one myself (actually I made some attempts), but considering my null experience generating pseudopotentials, this may not be a good idea. I would be very grateful if someone that has generated such a pseudo could send it to me, or at least give me some hints towards its generation with ld1.x code. Thanks in advance and kind regards, Ion -- ?======================================== Ion Errea Lope *Donostia International Physics Center (DIPC) *Materia Kondentsatuaren Fisika Saila Zientzia eta Teknologia Fakultatea Euskal Herriko Unibertsitatea 644 Posta Kutxatila, 48080 Bilbo, Spain Telefonoa: +34 946015322 Mail: ierrea001 at ikasle.ehu.es ========================================
