[Wien] hybrids + vdW
Fabiana Da Pieve
fabiana.dapieve at gmail.com
Tue May 16 16:28:35 CEST 2017
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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170516/17c7f7f3/attachment.html>
More information about the Wien
mailing list