Hi everyone,
As stated in the subject, I am getting the following messages:
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 32VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix 3
when I try to do a geometric optimization of a Cu2O surface with an OH on top of one of the copper atoms.
Based on previous posts with similar errors (https://vrruwv.vasp.at/forum/viewtopic.php?t=789, https://www.vasp.at/forum/viewtopic.php?t=6582), I have systematically tried:
Set the parameter ISYM = 0
Set SYMPREC = 1e-6
Rattle the atoms before the calculation using ASE method atoms.rattle()
However, I keep getting the same error messages. I have attached the INCAR, KPOINTS, POSCAR, POTCAR, OUTCAR, the output file (output.log), and the Python code I use to generate the input files and run the calculation through ASE (vrelax.py) inside a zip file called 'VASP_files'.
Your help is deeply appreciated.
Best regards,
Jessica.