pwb.in 4.58 KB
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 &control
    verbosity='high'
    calculation='bands'
    restart_mode='from_scratch'
    prefix='SI'
    pseudo_dir = './',
    outdir='./'
    wf_collect=.true.
 /
 &system
    ibrav=1
    celldm(1)=10.26121694631474912930
    nat=8,
    ntyp=1,
    ecutwfc = 30,
    occupations='smearing',
    degauss=0.001
 /
 &electrons
    conv_thr = 1.0e-8
    mixing_beta = 0.5
 /
 &ions
 /
ATOMIC_SPECIES
  Si  28.086  Si.pbe-mt_fhi.UPF
ATOMIC_POSITIONS  angstrom
Si     0.000000    0.000000    0.000000
Si     0.000000    0.500000    0.500000
Si     0.500000    0.000000    0.500000
Si     0.500000    0.500000    0.000000
Si     0.750000    0.250000    0.750000
Si     0.250000    0.250000    0.250000
Si     0.250000    0.750000    0.750000
Si     0.750000    0.750000    0.250000
K_POINTS 
 100
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