[Pw_forum] Zn NCPP pseudopotential

Lorenzo Paulatto paulatto at sissa.it
Wed Jun 16 11:00:13 CEST 2010

Dear Giacomo,

>>     Exchange-correlation      = SLA  PZ   NOGX NOGC (1100)

This line indicates that pw.x thinks the functional of the pseudopotential  
is plain LDA, not PBE. If I remember correctly fhi2upf asks the user for  
the functional, are you sure you typed "GGA"?

> I know that there are a lot of variables that can influence this result

Maybe the ecutwfc you've chosen is too small for norm-conserving  
pseudopotential (I would expect oxygen to require 50Ry, or even more).  
Yet, it would not be sufficient to cause such a huge disagreement with  
experimental data.


Lorenzo Paulatto

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