[Pw_forum] Pseudopotentials for TPSS

Sergey Maximoff maximoff at berkeley.edu
Sun Jul 15 08:11:25 CEST 2007


Folks:

The distribution version of QE 3.1.1 includes norm-conserving TPSS   
pseudopotentials  for a couple of atoms. The header of the UPF file  
for H says:

"Generated using ld1 code (maybe, or maybe not)
Author: unknown    Generation date: as well "

Looking at the supplied with QE 3.1.1 pseudopotential code reveals  
statement

if (dft_is_meta()) call errore('setyp','meta-GGA not implemented  
yet', 1)

that implies that running ld1.x, at least  in the given form, cannot  
produce TPSS pseudopotentials.

I am therefore asking three questions .

a) what "(maybe, or maybe not) " code in the header above is?

b) Does this "(maybe, or maybe not)" belong to the public domain?

c) If the answer to the latter question is 'yes', how can  I acquire  
this "(maybe, or maybe not) "?


Regards,

Sergey

  
  



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