[Pw_forum] Average potential calculation and Cs ultra soft pseudo-potential

Tram Bui trambui at u.boisestate.edu
Mon Mar 12 22:49:01 CET 2012


Dear All QE users,

      I have a quick question regarding the average potential and
hope someone would have time to help me out. And that is would it possible
to calculate the average potential over a region in QE? If so, would you
please give me some direction on what is needed for the input file?
      Also, besides the one and only in QE pseudo library, does anyone have
an ultra soft PP for Cs that gerenated using PBE exchange correlation?
would you please share it with me? I am trying to compare results of defect
formation energy by using different PP of Cs.

Best regards,

Tram Bui

M.S. Materials Science & Engineering
trambui at u.boisestate.edu
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