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
&CONTROL
calculation = 'nscf',
prefix = 'Graphene',
! otudir = '/tmp',
pseudo_dir = '.',
verbosity = 'high',
iprint = 2,
/
&SYSTEM
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,
/
&ELECTRONS
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
C 0.000000 0.0000000 0.000000
C 0.000000 0.5771468673 0.000000
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
0.00000000 0.30000000 0.00000000 1.000000e-02
0.00000000 0.40000000 0.00000000 1.000000e-02
0.00000000 0.50000000 0.00000000 1.000000e-02
0.00000000 0.60000000 0.00000000 1.000000e-02
0.00000000 0.70000000 0.00000000 1.000000e-02
0.00000000 0.80000000 0.00000000 1.000000e-02
0.00000000 0.90000000 0.00000000 1.000000e-02
0.10000000 0.00000000 0.00000000 1.000000e-02
0.10000000 0.10000000 0.00000000 1.000000e-02
0.10000000 0.20000000 0.00000000 1.000000e-02
0.10000000 0.30000000 0.00000000 1.000000e-02
0.10000000 0.40000000 0.00000000 1.000000e-02
0.10000000 0.50000000 0.00000000 1.000000e-02
0.10000000 0.60000000 0.00000000 1.000000e-02
0.10000000 0.70000000 0.00000000 1.000000e-02
0.10000000 0.80000000 0.00000000 1.000000e-02
0.10000000 0.90000000 0.00000000 1.000000e-02
0.20000000 0.00000000 0.00000000 1.000000e-02
0.20000000 0.10000000 0.00000000 1.000000e-02
0.20000000 0.20000000 0.00000000 1.000000e-02
0.20000000 0.30000000 0.00000000 1.000000e-02
0.20000000 0.40000000 0.00000000 1.000000e-02
0.20000000 0.50000000 0.00000000 1.000000e-02
0.20000000 0.60000000 0.00000000 1.000000e-02
0.20000000 0.70000000 0.00000000 1.000000e-02
0.20000000 0.80000000 0.00000000 1.000000e-02
0.20000000 0.90000000 0.00000000 1.000000e-02
0.30000000 0.00000000 0.00000000 1.000000e-02
0.30000000 0.10000000 0.00000000 1.000000e-02
0.30000000 0.20000000 0.00000000 1.000000e-02
0.30000000 0.30000000 0.00000000 1.000000e-02
0.30000000 0.40000000 0.00000000 1.000000e-02
0.30000000 0.50000000 0.00000000 1.000000e-02
0.30000000 0.60000000 0.00000000 1.000000e-02
0.30000000 0.70000000 0.00000000 1.000000e-02
0.30000000 0.80000000 0.00000000 1.000000e-02
0.30000000 0.90000000 0.00000000 1.000000e-02
0.40000000 0.00000000 0.00000000 1.000000e-02
0.40000000 0.10000000 0.00000000 1.000000e-02
0.40000000 0.20000000 0.00000000 1.000000e-02
0.40000000 0.30000000 0.00000000 1.000000e-02
0.40000000 0.40000000 0.00000000 1.000000e-02
0.40000000 0.50000000 0.00000000 1.000000e-02
0.40000000 0.60000000 0.00000000 1.000000e-02
0.40000000 0.70000000 0.00000000 1.000000e-02
0.40000000 0.80000000 0.00000000 1.000000e-02
0.40000000 0.90000000 0.00000000 1.000000e-02
0.50000000 0.00000000 0.00000000 1.000000e-02
0.50000000 0.10000000 0.00000000 1.000000e-02
0.50000000 0.20000000 0.00000000 1.000000e-02
0.50000000 0.30000000 0.00000000 1.000000e-02
0.50000000 0.40000000 0.00000000 1.000000e-02
0.50000000 0.50000000 0.00000000 1.000000e-02
0.50000000 0.60000000 0.00000000 1.000000e-02
0.50000000 0.70000000 0.00000000 1.000000e-02
0.50000000 0.80000000 0.00000000 1.000000e-02
0.50000000 0.90000000 0.00000000 1.000000e-02
0.60000000 0.00000000 0.00000000 1.000000e-02
0.60000000 0.10000000 0.00000000 1.000000e-02
0.60000000 0.20000000 0.00000000 1.000000e-02
0.60000000 0.30000000 0.00000000 1.000000e-02
0.60000000 0.40000000 0.00000000 1.000000e-02
0.60000000 0.50000000 0.00000000 1.000000e-02
0.60000000 0.60000000 0.00000000 1.000000e-02
0.60000000 0.70000000 0.00000000 1.000000e-02
0.60000000 0.80000000 0.00000000 1.000000e-02
0.60000000 0.90000000 0.00000000 1.000000e-02
0.70000000 0.00000000 0.00000000 1.000000e-02
0.70000000 0.10000000 0.00000000 1.000000e-02
0.70000000 0.20000000 0.00000000 1.000000e-02
0.70000000 0.30000000 0.00000000 1.000000e-02
0.70000000 0.40000000 0.00000000 1.000000e-02
0.70000000 0.50000000 0.00000000 1.000000e-02
0.70000000 0.60000000 0.00000000 1.000000e-02
0.70000000 0.70000000 0.00000000 1.000000e-02
0.70000000 0.80000000 0.00000000 1.000000e-02
0.70000000 0.90000000 0.00000000 1.000000e-02
0.80000000 0.00000000 0.00000000 1.000000e-02
0.80000000 0.10000000 0.00000000 1.000000e-02
0.80000000 0.20000000 0.00000000 1.000000e-02
0.80000000 0.30000000 0.00000000 1.000000e-02
0.80000000 0.40000000 0.00000000 1.000000e-02
0.80000000 0.50000000 0.00000000 1.000000e-02
0.80000000 0.60000000 0.00000000 1.000000e-02
0.80000000 0.70000000 0.00000000 1.000000e-02
0.80000000 0.80000000 0.00000000 1.000000e-02
0.80000000 0.90000000 0.00000000 1.000000e-02
0.90000000 0.00000000 0.00000000 1.000000e-02
0.90000000 0.10000000 0.00000000 1.000000e-02
0.90000000 0.20000000 0.00000000 1.000000e-02
0.90000000 0.30000000 0.00000000 1.000000e-02
0.90000000 0.40000000 0.00000000 1.000000e-02
0.90000000 0.50000000 0.00000000 1.000000e-02
0.90000000 0.60000000 0.00000000 1.000000e-02
0.90000000 0.70000000 0.00000000 1.000000e-02
0.90000000 0.80000000 0.00000000 1.000000e-02
0.90000000 0.90000000 0.00000000 1.000000e-02 &CONTROL
calculation = 'scf',
prefix = 'Graphene',
! otudir = '/tmp',
pseudo_dir = '.',
/
&SYSTEM
ibrav = 4,
a = 2.4623,
c = 10.0,
nat = 2,
ntyp = 1,
ecutwfc = 40.0,
ecutrho = 400.0,
occupations = 'smearing',
smearing = 'm-v',
degauss = 0.015,
/
&ELECTRONS
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS alat
C 0.000000 0.0000000 0.000000
C 0.000000 0.5771468673 0.000000
K_POINTS automatic
15 15 1 0 0 0
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