error in IBZKPT
Posted: Tue Mar 10, 2009 3:25 am
Dear Admin,
I have been having a strange problem recently. I compressed a initially Hexagonal lattice with PSTRESS. I see that I get the following warning
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. 168
I turned the symmetry off by selecting ISYM = 0
the lattice vectors in the POSCAR file are as follows
16.0429608991080400 0.0001624393306630 0.0000675493164954
8.0216215016549270 13.8946440331429200 0.0004603463756877
0.0000185063212862 0.0001409205690510 4.1841738261691970
my KPOINTS file looks like
Automatic mesh generation
0
Monkhorst
1 1 4
0 0 0
Should I overlook this warning? or is it that something is wrong with my calculations?
I shall be thankful for your response.
I have been having a strange problem recently. I compressed a initially Hexagonal lattice with PSTRESS. I see that I get the following warning
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. 168
I turned the symmetry off by selecting ISYM = 0
the lattice vectors in the POSCAR file are as follows
16.0429608991080400 0.0001624393306630 0.0000675493164954
8.0216215016549270 13.8946440331429200 0.0004603463756877
0.0000185063212862 0.0001409205690510 4.1841738261691970
my KPOINTS file looks like
Automatic mesh generation
0
Monkhorst
1 1 4
0 0 0
Should I overlook this warning? or is it that something is wrong with my calculations?
I shall be thankful for your response.