VASP6 vs VASP5 symmetry info on OUTCAR

Question on input files/tags, interpreting output, etc.

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inigo_robredo
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VASP6 vs VASP5 symmetry info on OUTCAR

#1 Post by inigo_robredo » Sat Jan 07, 2023 9:33 pm

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?

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Iñigo

andreas.singraber
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Re: VASP6 vs VASP5 symmetry info on OUTCAR

#2 Post by andreas.singraber » Wed Jan 11, 2023 2:29 pm

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

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Re: VASP6 vs VASP5 symmetry info on OUTCAR

#3 Post by andreas.singraber » Wed Jan 11, 2023 3:08 pm

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

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