Dear Prof. Blaha,
thank you very much for this further comment !!
have a nice evening
F.
2017-05-16 18:00 GMT+02:00 Peter Blaha :
> Just to comment further on one point:
>
> - I guess it is anyway possible to run an SCF mBJ calculation (adding
>> simultaneously
Just to comment further on one point:
- I guess it is anyway possible to run an SCF mBJ calculation (adding
simultaneously the vdW via the D3 method) to further extract the band
structure , on a structure that has been indeed PREVIOUSLY relaxed via
combining YS-PBE0 (or HSE06) +D3. I guess the
Da Pieve <fabiana.dapi...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] hybrids + vdW
>>
>>
>> Dear Wi
a Da Pieve wrote:
Date: Tue, 16 May 2017 16:28:35
From: Fabiana Da Pieve <fabiana.dapi...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] hybrids + vdW
De
Dear Wien2k developers
I have some simple questions before I start some new calculations:
- is it possible to relax a structure with YS-PBE0 or HSE06, adding also
simultaneously van der Waals corrections via the Grimme D3 method ?
- if I understand well, one CANNOT relax a structure when
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