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sio2.pw.in
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sio2.pw.in
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&CONTROL
calculation = "scf"
restart_mode = "from_scratch"
prefix = "sno2"
pseudo_dir = "/path/to/pseudo/dir"
disk_io = "low"
wfcdir = "."
outdir = "."
etot_conv_thr = 1.0d-4
forc_conv_thr = 1.0d-4
/
&SYSTEM
nspin = 2
starting_magnetization(1) = 0.5
starting_magnetization(2) = -0.5
starting_magnetization(3) = 0
occupations = "smearing"
smearing = "gaussian"
degauss = 0.1
ibrav = 0
nat = 6
ntyp = 3
ecutwfc = 60
ecutrho = 400
input_dft = "pbe"
/
&ELECTRONS
conv_thr = 1.0d-6
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Sn1 118.710 Sn.pseudo_file
Sn2 118.710 Sn.pseudo_file
O 15.9994 O.pseudo_file
K_POINTS {automatic}
5 5 5 0 0 0
CELL_PARAMETERS {angstrom}
4.740000 0.000000 0.000000
0.000000 4.740000 0.000000
0.000000 0.000000 3.188000
ATOMIC_POSITIONS {angstrom}
Sn1 0.000000 0.000000 0.000000
Sn2 2.370000 2.370000 1.594000
O 1.449569 1.449569 0.000000
O 3.290431 3.290431 0.000000
O 0.920431 3.819569 1.594000
O 3.819569 0.920431 1.594000