bug symmetrization charge density?

[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

[support_vasp]

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