[Wien] Volume optimization of Sulfur

[pboulet]

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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Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
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