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. 0. 0. 1.00e-02
0. 0.1000 0. 1.00e-02
0. 0.2000 0. 1.00e-02
...
0.9000 0.9000 0. 1.00e-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) = ( 0.000 0.000 0.000), wk =
0.020
k(2) = ( 0.000 0.1154701 0.000), wk =
0.007
k(3) = ( 0.000 0.2309401 0.000), wk =
0.007
...
k( 247) = ( 1.800 -0.900 0.000), wk =
0.007
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
calculation = 'nscf',
prefix = 'Graphene',
! otudir = '/tmp',
pseudo_dir = '.',
verbosity = 'high',
iprint = 2,
/
ibrav = 4,
a = 2.4623,
c = 10.0,
nat = 2,
ntyp = 1,
ecutwfc = 40.0,
ecutrho = 400.0,
nbnd =16,
!occupations = 'tetrahedra',
occupations = 'smearing',
smearing = 'm-v',
degauss = 0.015,
/
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
C0.000.000 0.00
C0.000.5771468673 0.00
K_POINTS {crystal}
100
0. 0. 0. 1.00e-02
0. 0.1000 0. 1.00e-02
0. 0.2000 0. 1.00e-02
0. 0.3000 0. 1.00e-02
0. 0.4000 0. 1.00e-02
0. 0.5000 0. 1.00e-02
0. 0.6000 0. 1.00e-02
0. 0.7000 0. 1.00e-02
0. 0.8000 0. 1.00e-02
0. 0.9000 0. 1.00e-02
0.1000 0. 0. 1.00e-02
0.1000 0.1000 0. 1.00e-02
0.1000 0.2000 0. 1.00e-02
0.1000 0.3000 0. 1.00e-02
0.1000 0.4000 0. 1.00e-02
0.1000 0.5000 0. 1.00e-02
0.1000 0.6000 0. 1.00e-02
0.1000 0.7000 0. 1.00e-02
0.1000 0.8000 0. 1.00e-02
0.1000 0.9000 0. 1.00e-02
0.2000 0. 0. 1.00e-02
0.2000 0.1000 0. 1.00e-02
0.2000 0.2000 0. 1.00e-02
0.2000 0.3000 0. 1.00e-02
0.2000 0.4000 0. 1.00e-02
0.2000 0.5000 0. 1.00e-02
0.2000 0.6000 0. 1.00e-02
0.2000 0.7000 0. 1.00e-02
0.2000 0.8000 0. 1.00e-02
0.2000 0.9000 0. 1.00e-02
0.3000 0. 0. 1.00e-02
0.3000 0.1000 0. 1.00e-02
0.3000 0.2000 0. 1.00e-02
0.3000 0.3000 0. 1.00e-02
0.3000 0.4000 0. 1.00e-02
0.3000 0.5000 0. 1.00e-02
0.3000 0.6000 0. 1.00e-02
0.3000 0.7000 0. 1.00e-02
0.3000 0.8000 0. 1.00e-02
0.3000 0.9000 0. 1.00e-02
0.4000 0. 0. 1.00e-02
0.4000 0.1000 0. 1.00e-02
0.4000 0.2000 0. 1.00e-02
0.4000 0.3000 0. 1.00e-02
0.4000 0.4000 0. 1.00e-02
0.4000 0.5000 0. 1.00e-02
0.4000 0.6000 0. 1.00e-02
0.4000 0.7000 0. 1.00e-02
0.4000 0.8000 0. 1.00e-02
0.4000 0.9000 0. 1.00e-02
0.5000 0. 0. 1.00e-02
0.5000 0.1000 0. 1.00e-02
0.5000 0.2000 0. 1.00e-02
0.5000 0.3000 0. 1.00e-02
0.5000 0.4000 0. 1.00e-02
0.5000 0.5000 0. 1.00e-02
0.5000 0.6000 0. 1.00e-02
0.5000 0.7000 0. 1.00e-02
0.5000 0.8000 0. 1.00e-02
0.5000 0.9000 0. 1.00e-02
0.6000 0. 0. 1.00e-02
0.6000 0.1000 0. 1.00e-02
0.6000 0.2000 0. 1.00e-02
0.6000 0.3000 0. 1.00e-02
0.6000 0.4000 0.