quantum-espresso/test-suite/cp_o2/o2-us-para-pbe-6.in

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&CONTROL
title = 'O2 Crystal',
calculation = 'cp',
restart_mode = 'restart',
ndr = 53,
ndw = 54,
nstep = 100,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 12.0d0,
etot_conv_thr = 1.d-8,
prefix = 'o2'
verbosity = 'medium'
/
&SYSTEM
ibrav = 14,
celldm(1) = 12.0
celldm(2) = 1.0
celldm(3) = 1.0
celldm(4) = 0.0
celldm(5) = 0.0
celldm(6) = 0.0
nspin = 2,
nbnd = 7
tot_magnetization = 2
nat = 2,
ntyp = 1,
ecutwfc = 30.0,
ecutrho = 240.0,
nr1b = 24, nr2b = 24, nr3b = 24
/
&ELECTRONS
emass = 900.d0,
emass_cutoff = 2.8d0,
orthogonalization = 'ortho',
electron_dynamics = 'verlet',
ortho_max = 30
/
&IONS
ion_dynamics = 'verlet',
ion_radius(1) = 1.0d0,
/
ATOMIC_SPECIES
O 16.0d0 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (bohr)
O 3.260309 2.287244 5.163090
O 3.260309 2.287244 7.479148