My input for SCF calculation is the following:
Input for NSCF calculation is (and is runned after
&CONTROL
&CONTROL
calculation='nscf' (or 'bands' also)
calculation='scf'
title='scf'
title='scf'
verbosity='high'
verbosity='high'
restart_mode='from_scratch'
restart_mode='from_scratch'
nstep=100
nstep=100
iprint=1
iprint=1
tprnfor=.true.
tprnfor=.true.
outdir='./'
outdir='./'
prefix='scf'
prefix='scf'
disk_io='default'
disk_io='default'
pseudo_dir='../../'
pseudo_dir='../'
/
/
&SYSTEM
&SYSTEM
ibrav=8
ibrav=8
celldm(1)=7.1912
celldm(1)=7.1912
celldm(2)=5.656914006
celldm(2)=5.656914006
celldm(3)=5.656914006
celldm(3)=5.656914006
nat=28
nat=28
ntyp=3
ntyp=3
nbnd=45
nbnd=45
ecutwfc=30.0
ecutwfc=30.0
ecutrho=180.0
ecutrho=180.0
nosym=.TRUE.
nosym=.TRUE.
occupations='smearing',
occupations='smearing',
smearing='gaussian',
smearing='gaussian',
degauss=0.005,
degauss=0.005,
/
/
&ELECTRONS
&ELECTRONS
diagonalization='cg'
diagonalization='cg'
conv_thr=1.0d-8
conv_thr=1.0d-8
mixing_mode = 'plain'
mixing_mode =
'plain'
mixing_beta=0.1d0
mixing_beta=0.1d0
/
startingpot='atomic'
&IONS
startingwfc='atomic'
ion_dynamics='bfgs'
/
upscale=20.0
&IONS
/
ion_dynamics='bfgs'
ATOMIC_SPECIES
upscale=20.0
H 1.00794 001-H-gpw--campos.uspp.UPF
/
Si 28.0855 014-Si-gpw-n-campos.uspp.UPF
ATOMIC_SPECIES
B 10.8110 005-B-gpw-n-campos.uspp.UPF
H 1.00794 001-H-gpw--campos.uspp.UPF
ATOMIC POSITION (angstrom)
Si 28.0855 014-Si-gpw-n-campos.uspp.UPF
......
B 10.8110 005-B-gpw-n-campos.uspp.UPF
K_POINTS {crystal}
51
ATOMIC POSITION (angstrom)
give manually
......
K_POINTS {crystal}
51
give manually