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how to set the KPOINTS when I want to calculation the partial charge density

Posted: Wed Sep 28, 2011 1:48 pm
by eli
if set IBAND=20
is it right the KPOINTS set like this?
K-points along high symmetry lines G-K-M-G
30
Line-mode
rec
0.000 0.000 0.000
-0.333 0.667 0.000

-0.333 0.667 0.000
0.000 0.500 0.000

0.000 0.500 0.000
0.000 0.000 0.000

or the KPOINTS set as
Automatic generation
0
Gamma
17 17 1
0.0 0.0 0.0

how to set the KPOINTS when I want to calculation the partial charge density

Posted: Thu Sep 29, 2011 9:55 pm
by hatdau
It's up to you, e.g. which k-point are you interested in. Your given k-mesh will give you partial charge for though k-points along symmetry lines. If you want to look for partial charge for whole bz then you should use Monkhorst pack.