Symmetry operations when setting NWRITE=3

[tug03990]

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]

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