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bug symmetrization charge density?

Posted: Mon Aug 29, 2016 9:00 pm
by tberlijn
I am obtaining asymmetric charges on two Ru atoms in Ru2O4 that are symmetry equivalent. However, when I use ISYM=0 (instead of the default ISYM=2) I get the correct symmetric result. Could there be a bug in the charge density symmetrization in vasp?

Thanks, Tom

PS I uploaded the POSCAR, KPOINTS and INCAR files with/without ISYM=0. I used the default vasp version installed on cori.nersc.gov (version 5.4.1-gcc) and the PBE pseudopotentials from version 5.3.5.

From the run without ISYM=0 I find in OUTCAR:
total charge

# of ion s p d tot
----------------------------------------
1 0.575 0.979 6.618 8.171
2 0.582 1.001 6.472 8.054

From the run with ISYM=0 I find in OUTCAR:
total charge

# of ion s p d tot
----------------------------------------
1 0.578 0.990 6.545 8.113
2 0.578 0.990 6.544 8.112

Re: bug symmetrization charge density?

Posted: Tue Sep 10, 2024 2:44 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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