Try to switch off symmetry
Posted: Sat Jul 31, 2010 8:57 am
Hi Dear,
When I set k-points in KPOINTS as follows:
Automatic mesh
0
Gamma
4 4 4
0 0 0
and in INCAR, the symmetry parameter ISYM already have setted as zero,
but in IBZKPT ,the k-points are still like these:
36
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.25000000000000 0.00000000000000 0.00000000000000 2
0.50000000000000 0.00000000000000 0.00000000000000 1
0.00000000000000 0.25000000000000 0.00000000000000 2
0.25000000000000 0.25000000000000 0.00000000000000 2
0.50000000000000 0.25000000000000 0.00000000000000 2
-0.25000000000000 0.25000000000000 0.00000000000000 2
0.00000000000000 0.50000000000000 0.00000000000000 1
0.25000000000000 0.50000000000000 0.00000000000000 2
0.50000000000000 0.50000000000000 0.00000000000000 1
.
.
.
.
we can see that the symmetry is still there......so how to swithc off the symmetry compeletly??? :!
When I set k-points in KPOINTS as follows:
Automatic mesh
0
Gamma
4 4 4
0 0 0
and in INCAR, the symmetry parameter ISYM already have setted as zero,
but in IBZKPT ,the k-points are still like these:
36
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.25000000000000 0.00000000000000 0.00000000000000 2
0.50000000000000 0.00000000000000 0.00000000000000 1
0.00000000000000 0.25000000000000 0.00000000000000 2
0.25000000000000 0.25000000000000 0.00000000000000 2
0.50000000000000 0.25000000000000 0.00000000000000 2
-0.25000000000000 0.25000000000000 0.00000000000000 2
0.00000000000000 0.50000000000000 0.00000000000000 1
0.25000000000000 0.50000000000000 0.00000000000000 2
0.50000000000000 0.50000000000000 0.00000000000000 1
.
.
.
.
we can see that the symmetry is still there......so how to swithc off the symmetry compeletly??? :!