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2_eGS_GaAs.in
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2_eGS_GaAs.in
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&control
title = 'Electron Ground State for GaAs',
calculation = 'cp',
restart_mode = 'restart',
ndr = 51,
ndw = 51,
nstep = 500,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 1.0d0,
etot_conv_thr = 1.d-4,
ekin_conv_thr = 1.d-4,
prefix = 'GaAs',
pseudo_dir = './',
outdir = '/OUTPUT/',
/
&system
ibrav = 2,
celldm(1) = 7.6836264,
nat = 2,
ntyp = 2,
nbnd = 36,
ecutwfc = 33,
ecutrho = 180
nr1b = 20, nr2b = 20, nr3b = 20,
noncolin=.true.,
lspinorb=.true.,
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
electron_dynamics = 'damp'
electron_damping = 0.144286844
/
&ions
ion_dynamics = 'none'
/
&cell
cell_dynamics = 'none',
press = 0.0d0,
/
ATOMIC_SPECIES
Ga 2.0d0 Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF
As 1.5d0 As.rel-pbe-n-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.75 0.75 0.75