Page 1 of 1

VASP6 vs VASP5 symmetry info on OUTCAR

Posted: Sat Jan 07, 2023 9:33 pm
by inigo_robredo
Dear developers,

In VASP5, the symmetry operations found by the symmetry routine were written on the OUTCAR file. I just started using VASP6 and I cannot find this information written in the OUTCAR. Is it possible to switch on some flag to make this possible?

Best,

Iñigo

Re: VASP6 vs VASP5 symmetry info on OUTCAR

Posted: Wed Jan 11, 2023 2:29 pm
by andreas.singraber
Hello Iñigo,

sorry for the late reply... additional symmetry information from the ISYM > 0 analysis can be turned on by setting the tag NWRITE = 3.

Best,
Andreas Singraber

Re: VASP6 vs VASP5 symmetry info on OUTCAR

Posted: Wed Jan 11, 2023 3:08 pm
by andreas.singraber
Btw, the output format of symmetry operators has changed in VASP 6 (if you enable it via NWRITE = 3). To get back the VASP 5 way of writing symmetry operators, please have a look at this thread: https://vasp.at/forum/viewtopic.php?f=4&t=18791