internal error in subroutine INVGRP
Posted: Fri Oct 28, 2005 3:32 am
Error message:
VERY BAD NEWS! internal error in subroutine INVGRP:
inverse of rotation matrix was not found (increase SYMPREC) 2
I encountered this problem when I try to do a single point energy calculation after geometry relaxation (use the CONTCAR generated). I think it is not due to the structure I used. The error is still there after increasing SYMPREC. BTW: The structure used is a hexagonal one.
Any comment about this error is appreciated.
VERY BAD NEWS! internal error in subroutine INVGRP:
inverse of rotation matrix was not found (increase SYMPREC) 2
I encountered this problem when I try to do a single point energy calculation after geometry relaxation (use the CONTCAR generated). I think it is not due to the structure I used. The error is still there after increasing SYMPREC. BTW: The structure used is a hexagonal one.
Any comment about this error is appreciated.