 &control
    calculation = 'scf',
    prefix = '9.13'
    tprnfor=.true.
    tstress=.true.
    outdir = '/home/userpooja/PNV/bands_cao_b1/'
    pseudo_dir = '/home/userpooja/PNV/bands_cao_b1/pseudo/'
 /
 &system
    ibrav =  2, 
    celldm(1) = 9.13, 
    nat =  2, 
    ntyp = 2,
    ecutwfc = 200,
    nbnd = 20,
    occupations = 'smearing',
    smearing = 'gaussian',
    degauss = 0.011,
/    
&electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-12
 /

ATOMIC_SPECIES
 
Ca 40.078  Ca.pbe-spn-kjpaw_psl.1.0.0.UPF
 O 15.999   O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS
Ca 0.0 0.0 0.0
O  0.50 0.50 0.50

K_POINTS (automatic)
  5 5 5 1 1 1
