[QE-users] calculated number of k_points calculated different than instructed in the nscf input file
wenusaras
wenusaras at uom.lk
Wed Apr 17 06:13:32 CEST 2024
Dear users,
I am new to qe and w90.
After a scf calculation, I performed a nscf calculation using a 10 10 1
grid.
K_POINTS {crystal}
100
0.00000000 0.00000000 0.00000000 1.000000e-02
0.00000000 0.10000000 0.00000000 1.000000e-02
0.00000000 0.20000000 0.00000000 1.000000e-02
...
0.90000000 0.90000000 0.00000000 1.000000e-02
Though the nscf input file is instructed to do so, the nscf.out files
calculates for 247 kpoints.
number of k points= 247 Marzari-Vanderbilt smearing, width (Ry)=
0.0150
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk =
0.0200000
k( 2) = ( 0.0000000 0.1154701 0.0000000), wk =
0.0066667
k( 3) = ( 0.0000000 0.2309401 0.0000000), wk =
0.0066667
...
k( 247) = ( 1.8000000 -0.9000000 0.0000000), wk =
0.0066667
Could you please let me know why this happens and how could I calculates
for 100 kpoints as instructed in nscf.in?
--
Thank You
Wenusara Satheekshana
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