VASP Forum

Dear Experts,
I would like to ask about the printing of space group operators in VASP.
In some VASP outputs (please see the attachement), I noticed that VASP prints a table of space group operators, including quantities such as the determinant of the rotation matrix, rotation angle, rotation axis (n_x, n_y, n_z), and translation components (τ_x, τ_y, τ_z):
I would like to know:
1. Under what conditions does VASP print this information in the output (OUTCAR)?
2. Is there a specific INCAR tag (for example related to symmetry analysis, verbosity, or symmetry checks) that needs to be set in order to obtain this detailed list of space group operators?
3. Does this output depend on the VASP version or on particular symmetry-related tags?
Please suggest.
Thank you so much in advance.

Dear alok_shukla1,

At the start of the calculation VASP will try to evaluate the symmetry group of the system. In the OUTCAR you will find a section

Analysis of symmetry for initial positions (statically):
=====================================================================

that should contain the information on the point group that was found. As example, for an MoS2 monolayer VASP finds

The static configuration has the point symmetry D_3h.

This information should be printed by default, but using NWRITE can control when it is written or not to the OUTCAR during your calculation. If you use NWRITE=3 more detailed information should be printed to the OUTCAR.

Does this help with your question?

Kind regards,
Pedro Melo

Dear Expert,
Thank you so much for your kind response.
After your response, I rechecked my calculations and realised that recent VASP versions (V.6.4.3 and V.6.5.1 ) did not genrate space group operators related data, although as you suggested for MoS2 monolayer, indeed, I am getting relevant operators using V5.4.4. I might be incorrect, but as much I understood in recent VASP versions, we will not get this thing.
Thank you so much once again for your kind help.