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&control
calculation='scf',
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='Cu',
/
&system
ibrav= 2,
celldm(1) = 6.8048679,
ecutwfc = 20.,
ecutrho = 200.,
nat= 1,
ntyp= 1,
nbnd=20,
occupations="smearing",
smearing='mp',
degauss=0.03,
/
&electrons
diagonalization='david',
mixing_mode = 'plain',
conv_thr = 1.0d-6,
/&end
ATOMIC_SPECIES
Cu 1.0 Cu_US_PBE_3pj_lowE.UPF
K_POINTS automatic
3 3 3 0 0 0
ATOMIC_POSITIONS crystal
Cu 0.0 0.0 0.0
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