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Try to switch off symmetry

Posted: Sat Jul 31, 2010 8:57 am
by westmonster
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??? :!

Try to switch off symmetry

Posted: Sat Jul 31, 2010 11:03 am
by forsdan
Please set ISYM = -1 in order to switch of the time reversal symmetrization.

Cheers,
/Dan

Try to switch off symmetry

Posted: Sat Jul 31, 2010 11:47 am
by westmonster
Give many thanks to forsdan, Indeed ISYM=-1 play a crucial role.
<span class='smallblacktext'>[ Edited Sat Jul 31 2010, 01:47PM ]</span>