SupercellPy/test.in at master · jaemolihm/SupercellPy · GitHub

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 &control
    calculation     = 'scf'
    prefix          = 'diam'
    restart_mode    = 'from_scratch'
    verbosity       = 'high'
    pseudo_dir      = '../pseudo/'
    outdir          = './temp/'
    tprnfor         = .true.
    tstress         = .true.
 /
 &system
    ibrav           = 0
    celldm(1)       = 6.64245
    nat             = 2
    ntyp            = 1
    ecutwfc         = 60
    occupations     = 'fixed'
 /
 &electrons
    diagonalization = 'david'
    mixing_beta     = 0.7
    conv_thr        = 1.0d-10
 /
CELL_PARAMETERS alat
   1.00   0.00   0.00
   0.00   1.00   0.00
   0.00   0.00   1.00
ATOMIC_SPECIES
  C  12.01078  C_ONCV_PBE_sr.upf
ATOMIC_POSITIONS alat
  C1   0.00  0.00  0.00
  C2   0.25  0.25  0.25
K_POINTS automatic
8 8 8 0 0 0