[Pw_forum] Norm-conserving Na pseudopotential

[Ion Errea Lope]

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
-- 
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 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
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