[Wien] Query about SCAN+rVV10

[shamik chakrabarti]

I get confused...I think I should replace XC_PBE by XC_SCAN after the first
run with case.inm_vresp & not during the first run with case.inm_vresp

On Mon, Aug 10, 2020, 14:06 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> Yes but with "replace XC_PBE for XC_SCAN".
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Monday, August 10, 2020 10:18 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Query about SCAN+rVV10
>
> Dear Wien2k users,
>
>                            I have followed the sequence as below;
>
> (1) runsp_lapw with case.inm_vresp file in order to generate the required
> case.vresp* files
> (2) create case.innlvdw for SCAN+rVV10 and edit case.in0 to replace
> XC_SCAN for XC_PBE
> (3) runsp_lapw -nlvdw
>
> is this sequence is correct?
> Any response in this regard will be helpful for us.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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