Symmetry in molecular calculation

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daniela_herrera-molina
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Symmetry in molecular calculation

#1 Post by daniela_herrera-molina » Mon Feb 24, 2025 2:27 pm

Hello everyone. I am trying to run a molecular calculation of metallocene with transition metal elements that has S10 point group symmetry, which I also verified from the structure.
I have created a large supercell and placed the molecule at the center. But when I run the calculation on VASP, it says the symmetry is S2. Some of the degeneracies that are expected from S10 group seem to be broken. So, I would appreciate if anyone can suggest me how to preserve the S10 symmetry on VASP.


ferenc_karsai
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Re: Symmetry in molecular calculation

#2 Post by ferenc_karsai » Mon Feb 24, 2025 3:14 pm

Sometimes the precision with which the POSCAR file was written is not enough to recognize a given symmetry.
Please try the following INCAR tag:
https://www.vasp.at/wiki/index.php/SYMPREC

You can try to increase the value, so that the atom positions can be more "fuzzy".


daniela_herrera-molina
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Re: Symmetry in molecular calculation

#3 Post by daniela_herrera-molina » Wed Mar 05, 2025 6:33 pm

Thank you for your reply. I used the SYMPREC tag, increasing that value, but still don't get the symmetry.


ferenc_karsai
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Re: Symmetry in molecular calculation

#4 Post by ferenc_karsai » Thu Mar 06, 2025 12:03 pm

Please post your calculation according to the forum guidelines.


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