[Wien] Query about SCAN+rVV10

[Tran, Fabien]

The english was maybe not optimal. This should be XC_PBE -> 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 10:47 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about SCAN+rVV10

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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041981 at gmail.com<mailto: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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