[Wien] PW91 exchange-correlation functional indxc in case.in0-reg

Yedu Kondalu nykondalu at gmail.com
Fri May 23 07:02:25 CEST 2014


Dear users and experts,

   We are doing electronic structure calculations using Wien2k. In order to
get reliable energy bands for semiconductors/insulators, we are using
TB-mBJ functional. To perform TB-mBJ calculations first one has to do scf
with standard LDA/GGA functional and then to continue with TB-mBJ
potential. However, GGA consists of various kinds of parametrization such
as PBE (13), PBESol (19), WC (11),  PW91, etc. Now, what is the index
number of PW91 in case.in0 file same as other mentioned ? Shall we do scf
calculation with PW91 and continue with TB-mBJ calculations ?

Thanks in advance

Regards
KONDAL
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