My Community

Reporting a strange error I haven't seen before using VASP. This is a simple static calculation but IBZKPT appears to find different point group symmetries for the direct- and reciprocal-space lattices. All job I/O is attached. The specific error in OUTCAR and STDOUT is:
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| IBZKPT: not all point group operations associated with the symmetry |
| operators of the crystalline lattice are members of the point group |
| of the reciprocal lattice. |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------

Dear aaron_kaplan2,

A similar issue was discussed in this thread.

Here is what you could try:

• Switch off the symmetry (ISYM = 0)
• Make the threshold for detecting the symmetry more stringent (SYMPREC = 1E-6)
• Symmetrize the structure. You can find the script for doing that in the POSCAR page.

Great thanks, ISYM = 0 worked!
In case someone else runs into this error: This was the final static after a relax, so this was the preferable option to symmetrizing the structure.