[Wien] Volume optimization of Sulfur

[shamik chakrabarti]

Dear Sir,

              Thank you so much. I will try Grimme’s D2/D3 vdW corrections.

with regards,

On Thu, 30 Nov 2023 at 02:42, pboulet <pascal.boulet at univ-amu.fr> wrote:

> Hello,
>
> Without more technical details on the calculations you have performed, it
> is difficult to answer your question. However, beware that, the S6
> “molecules” in the crystal are maintained together by van der Waals
> interactions that are not accounted for in DFT. You have to add, e.g.,
> Grimme’s D2/D3 vdW corrections in your calculations.
>
> Best regards
> Pascal
>
>
> Le 29 nov. 2023 à 09:30, shamik chakrabarti <shamik15041981 at gmail.com> a
> écrit :
>
> Dear Wien2k users,
>
>                              I have started volume optimization of Sulfur
> with orthorhombic & rombohedral phase. However, even after 30% increase of
> the initial volume I didn't get the minima. I have attached the struct file
> for both the phases. Is it that the cif file is wrong or I am doing
> something wrong?
>
> Looking forward to hearing from you eagerly.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> <alphaS_opt_initial.struct><R3_S_opt_initial.struct>
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>
> Pascal Boulet
> —
> *Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY*
> University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
> F-13013 Marseille - FRANCE
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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