Symmetry operations when setting NWRITE=3

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

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
tug03990
Newbie
Newbie
Posts: 7
Joined: Mon Nov 18, 2019 8:29 pm

Symmetry operations when setting NWRITE=3

#1 Post by tug03990 » Sun Jan 08, 2023 6:18 pm

Hi,

When I set NWRITE=3, I can see symmetry operators. I have also been told that if I replace SET_SPINROT_WRAPPER with IU6, the symmetry operators are also shown, despite that they are presented differently. I wonder if any tag in INCAR can print out the operators as when I set the flag to IU6.

Thanks!

andreas.singraber
Global Moderator
Global Moderator
Posts: 231
Joined: Mon Apr 26, 2021 7:40 am

Re: Symmetry operations when setting NWRITE=3

#2 Post by andreas.singraber » Wed Jan 11, 2023 3:04 pm

Hello,

just for reference, this is the original post you are referring to: https://vasp.at/forum/viewtopic.php?f=4&t=18310

The advice given there suggests to replace

Code: Select all

CALL SET_SPINROT_WRAPPER(...,-1)
with

Code: Select all

CALL SET_SPINROT_WRAPPER(...,IU6)
in two lines in mkpoints.F. This brings back the symmetry operator output present in VASP 5, e.g., like this:

Code: Select all

  Space group operators:                                                                                 
   irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
      1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
      2    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
      3     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
      4    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
However, there is no INCAR tag related to this output switching. You will have to enable it manually via the described source code change, sorry.

Best,
Andreas Singraber

Post Reply