[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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