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

[tran at theochem.tuwien.ac.at]

Hi,

As indicated in Sec. 4.5.9 of the user's guide, the purpose of the
LDA or GGA calculation before mBJ is just to create case.r2v and case.vresp
which are necessary for mBJ. It does not matter how converged (in terms
of scf iterations) is this LDA/GGA calculation and which LDA or GGA was
used.

The indices of the functionals are in this file:
$WIENROOT/SRC_lapw0/vxclm2.f

F. Tran

On Fri, 23 May 2014, Yedu Kondalu wrote:

> 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
> 
>