[Pw_forum] Re: problem with scf and nscf calculation-input!!
Federico Iori
iori.federico at unimore.it
Mon Mar 12 17:08:54 CET 2007
My input for SCF calculation is the following:
&CONTROL
calculation='scf'
title='scf'
verbosity='high'
restart_mode='from_scratch'
nstep=100
iprint=1
tprnfor=.true.
outdir='./'
prefix='scf'
disk_io='default'
pseudo_dir='../'
/
&SYSTEM
ibrav=8
celldm(1)=7.1912
celldm(2)=5.656914006
celldm(3)=5.656914006
nat=28
ntyp=3
nbnd=45
ecutwfc=30.0
ecutrho=180.0
nosym=.TRUE.
occupations='smearing',
smearing='gaussian',
degauss=0.005,
/
&ELECTRONS
diagonalization='cg'
conv_thr=1.0d-8
mixing_mode = 'plain'
mixing_beta=0.1d0
startingpot='atomic'
startingwfc='atomic'
/
&IONS
ion_dynamics='bfgs'
upscale=20.0
/
ATOMIC_SPECIES
H 1.00794 001-H-gpw--campos.uspp.UPF
Si 28.0855 014-Si-gpw-n-campos.uspp.UPF
B 10.8110 005-B-gpw-n-campos.uspp.UPF
ATOMIC POSITION (angstrom)
......
K_POINTS {crystal}
51
give manually
Input for NSCF calculation:
(is performed after a SCF calculation made on a 16x1x1 uniform kpt grid)
&CONTROL
calculation='nscf' (or 'bands' also)
title='scf'
verbosity='high'
restart_mode='from_scratch'
nstep=100
iprint=1
tprnfor=.true.
outdir='./'
prefix='scf'
disk_io='default'
pseudo_dir='../../'
/
&SYSTEM
ibrav=8
celldm(1)=7.1912
celldm(2)=5.656914006
celldm(3)=5.656914006
nat=28
ntyp=3
nbnd=45
ecutwfc=30.0
ecutrho=180.0
nosym=.TRUE.
occupations='smearing',
smearing='gaussian',
degauss=0.005,
/
&ELECTRONS
diagonalization='cg'
conv_thr=1.0d-8
mixing_mode = 'plain'
mixing_beta=0.1d0
/
&IONS
ion_dynamics='bfgs'
upscale=20.0
/
ATOMIC_SPECIES
H 1.00794 001-H-gpw--campos.uspp.UPF
Si 28.0855 014-Si-gpw-n-campos.uspp.UPF
B 10.8110 005-B-gpw-n-campos.uspp.UPF
ATOMIC POSITION (angstrom)
......
K_POINTS {crystal}
51
give manually
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