how to set the KPOINTS when I want to calculation the partial charge density
Posted: Wed Sep 28, 2011 1:48 pm
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
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