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&control
calculation='scf',
restart_mode='from_scratch',
pseudo_dir = '/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/',
outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
prefix='SiO2',
verbosity = 'high',
wf_collect=.true.,
&end
&system
ibrav = 4 ,
celldm(1)=9.28630318961333,
celldm(3)=1.10010,
nat = 9 ,
ntyp = 3 ,
nspin=1,
ecutwfc = 20.0,
ecutrho = 150.0,
nbnd=30,
smearing='mp',
occupations='smearing',
degauss=0.03,
&end
&electrons
diagonalization='david',
conv_thr = 1.d-9,
mixing_mode = 'plain',
mixing_beta = 0.3,
&end
ATOMIC_SPECIES
Sih 28.086 Si_PBE_USPP.UPF
Si 28.086 Si_PBE_USPP.UPF
O 15.9994 O_PBE_USPP.UPF
ATOMIC_POSITIONS crystal
Sih 0.47000000000000 0.000000000000 0.00000000000000
Si 0.00000000000000 0.47000000000000 0.6666666666666666
Si -0.47000000000000 -0.47000000000000 0.333333333333333
O 0.4131000000000000 0.267700000000000 0.11890000000000
O 0.267700000000000 0.4131000000000000 .54776666666666666666
O -0.267700000000000 0.1454000000000000 .78556666666666666666
O -0.4131000000000000 -0.1454000000000000 .21443333333333333333
O -0.1454000000000000 -0.4131000000000000 .45223333333333333333
O 0.1454000000000000 -0.267700000000000 -0.11890000000000
K_POINTS automatic
2 2 2 0 0 0
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