 &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
