quantum-espresso/cptests/si-vbc-lda.in2

65 lines
1.2 KiB
Plaintext
Raw Normal View History

&CONTROL
title = ' Silicon vbc',
calculation = 'cp',
restart_mode = 'restart',
ndr = 50,
ndw = 50,
nstep = 50,
iprint = 50,
isave = 50,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 12.0d0,
etot_conv_thr = 1.d-10,
prefix = 'si'
verbosity = 'medium'
/
&SYSTEM
ibrav = 14,
celldm(1) = 10.6,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 8,
ntyp = 1,
nbnd = 16,
ecutwfc = 16.0,
ecfixed = 12.0,
qcutz = 12.0,
q2sigma = 4.0,
nr1b= 12, nr2b = 12, nr3b = 12,
/
&ELECTRONS
emass = 800.d0,
emass_cutoff = 2.0d0,
orthogonalization = 'ortho',
electron_dynamics = 'damp',
electron_damping = 0.1,
electron_velocities = 'zero',
/
&IONS
ion_dynamics = 'none',
tranp(1) = .true.
amprp(1) = 0.1
ion_radius(1) = 0.8d0,
/
ATOMIC_SPECIES
Si 28.08 Si.pz-vbc.UPF
ATOMIC_POSITIONS (crystal)
Si 0.00000 0.00000 0.00000
Si 0.00000 0.50000 0.50000
Si 0.50000 0.00000 0.50000
Si 0.50000 0.50000 0.00000
Si 0.25000 0.25000 0.25000
Si 0.25000 0.75000 0.75000
Si 0.75000 0.25000 0.75000
Si 0.75000 0.75000 0.25000