[Pw_forum] about generating pseudopotential
Amin Babazadeh
babazade at gmail.com
Thu Oct 12 11:00:41 CEST 2006
dear users
When we use GGA approximation we can use many exchange-correlation potential
for example PW91 exch-corr GGA ,PBE (Perdew-Burke-Ernzerhof), EV-GGA
(Engel-Vosko),.......
I found some of the pseudopotential in the
http://www.pwscf.org/pseudo.htmthat have been generated with some of
the exch-corr
functions but i need the pseudopotential with EV-GGA (Engel-Vosko) exch-corr
potential. I want to generate this potential but i don't know if i can do it
whit using USPP ``*U*ltra*S*oft *P*seudo*P*otential'' code or not. I
haven't worked whit this code until yet and i want to know that if this code
in capable of doing my job i start learning it.
Exactly what i need is
I want to use the function that Engel and Vosko proposed for
exchange-correlation potential {Exact exchange-only potential and ....,
Phys.Rev B47 13164 (1993)} instead of PW91.
I will appreciate if some one help me and tell me if it is possible to
change exchange correlation potential in USPP or recommend me a code for
generating pseudopotential.
Sincerely yours
--
AMIN
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