Cellvolume is zero!
Posted: Thu Mar 29, 2012 7:07 pm
Hi there,
I am trying to perform calculations on bulk Al, and right now I am doing single point energy calculations and varying my k-point mesh to determine convergence. My system has 108 atoms, and runs fine with k-point meshes up to 8x8x8 (Monkhorst-Pack automatic k-point generation). However, when I try to run with meshes 9x9x9 and higher, I get the following error:
VERY BAD NEWS! internal error in subroutine LATTYP:
Cellvolume is zero ! -3
In searching the forum, all other instances of this error I have found occurred when the POSCAR file was invalid and contained overlapping atoms. This is not the case for my system as I can visualize it and run calculations for certain k-point meshes. Can someone please explain why I get this error when I try to increase my k-points? Thank you!
I am trying to perform calculations on bulk Al, and right now I am doing single point energy calculations and varying my k-point mesh to determine convergence. My system has 108 atoms, and runs fine with k-point meshes up to 8x8x8 (Monkhorst-Pack automatic k-point generation). However, when I try to run with meshes 9x9x9 and higher, I get the following error:
VERY BAD NEWS! internal error in subroutine LATTYP:
Cellvolume is zero ! -3
In searching the forum, all other instances of this error I have found occurred when the POSCAR file was invalid and contained overlapping atoms. This is not the case for my system as I can visualize it and run calculations for certain k-point meshes. Can someone please explain why I get this error when I try to increase my k-points? Thank you!