Direct co-ordinates for HCP lattice
Posted: Sun Oct 05, 2014 5:48 am
Hey all,
I was calculating structure properties for a HCP lattice. I used the direct co-ordinates and i wanted to calculate the energy for a particular lattice constant and c/a ratio. I get this error "
VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix 3"
Any suggestions?
I was calculating structure properties for a HCP lattice. I used the direct co-ordinates and i wanted to calculate the energy for a particular lattice constant and c/a ratio. I get this error "
VERY BAD NEWS! internal error in subroutine SGRCON:
Found some non-integer element in rotation matrix 3"
Any suggestions?