[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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