[Wien] Query about SCAN+rVV10

[shamik chakrabarti]

Ok...thank you Dr. Tran...

On Mon, Aug 10, 2020, 14:27 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> 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> 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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