[Wien] hybrids + vdW

[Fabiana Da Pieve]

Dear Dr. Tran,

thank you very much for your answer.

Fabiana

2017-05-16 16:57 GMT+02:00 <tran at theochem.tuwien.ac.at>:

> Hi,
>
> In WIEN2k the forces are implemented for LDA/GGA and LDA/GGA+D3, but not
> for MGGA and hybrid. So, no relaxation of atomic positions
> with MGGA and hybrid.
>
> mBJ is not a functional derivative such that it is theoretically
> impossible to define forces which have a physical meaning.
>
> If the only way to relax atomic positions is with forces
> (too complicated to do it "manually"), then you need to use
> GGA or GGA+D3. Then, use hybrid or mBJ at the optimized
> geometry for the electronic structure.
>
> The stress tensor is not implemented in WIEN2k.
>
> FT
>
> On Tuesday 2017-05-16 16:28, Fabiana Da Pieve wrote:
>
> Date: Tue, 16 May 2017 16:28:35
>> From: Fabiana Da Pieve <fabiana.dapieve at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] hybrids + vdW
>>
>>
>> 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 considering mBJ.
>> This sounds reasonable as I expect that forces and stresses are not
>> calculated when considering the potential mBJ. Please correct me if I am
>> wrong. I got a bit confused by a post this morning.
>>
>> - 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 answer is yes, **please correct me in case I am wrong**.
>> I have anyway some doubt about the adding of the D3 corrections. I am not
>> really sure all this would make a sense, from the point of view of
>> correctly considering vdW corrections in a consistent way.
>> Is there a comment you might want to add ?
>>
>> Thank you very much in advance for your attention
>> F.
>>
>>
>>
>>
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