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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='diamond',
/
&system
ibrav = 1,
celldm(1) = 6.740256,
nat=8,
ntyp=2,
nbnd=16,
ecutwfc=40.0,
/
&electrons
mixing_beta = 0.3,
/
ATOMIC_SPECIES
C_h 12.0 C_PBE_TM_2pj.UPF
C 12.0 C_PBE_TM_2pj.UPF
ATOMIC_POSITIONS crystal
C_h 0.0 0.0 0.0
C 0.0 0.5 0.5
C 0.5 0.0 0.5
C 0.5 0.5 0.0
C 0.75 0.75 0.25
C 0.75 0.25 0.75
C 0.25 0.75 0.75
C 0.25 0.25 0.25
K_POINTS automatic
4 4 4 0 0 0
|
