SupercellPy/test_super.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          = 12
    ntyp         = 1
    ecutwfc      = 60
    occupations  = 'fixed'
 /
 &ELECTRONS
    diagonalization = 'david'
    mixing_beta  = 0.7
    conv_thr     = 1.0d-10
 /
CELL_PARAMETERS alat
     1.000000000000     0.000000000000     0.000000000000
     0.000000000000     2.000000000000     0.000000000000
     0.000000000000     0.000000000000     3.000000000000
ATOMIC_SPECIES
  C  12.01078  C_ONCV_PBE_sr.upf
ATOMIC_POSITIONS alat
 C1       0.000142111857     0.000142029923    -0.000000081934
 C2       0.250138907905     0.250138824833     0.249999916928
 C1      -0.000142111857     0.999857970077     0.000000081934
 C2       0.249861092095     1.249861175167     0.250000083072
 C1      -0.000077162396    -0.000077133501     1.000000028894
 C2       0.249903851781     0.249903893317     1.250000041536
 C1       0.000077162396     1.000077133501     0.999999971106
 C2       0.250096148219     1.250096106683     1.249999958464
 C1      -0.000064949461    -0.000064896422     2.000000053039
 C2       0.249957240315     0.249957281850     2.250000041536
 C1       0.000064949461     1.000064896422     1.999999946961
 C2       0.250042759685     1.250042718150     2.249999958464
K_POINTS automatic
8 8 8 0 0 0