 &control
    calculation = 'vc-relax',
    prefix = 'vc-relax_equil'
    tprnfor=.true.
    tstress=.true.
    outdir = '/home/userpooja/PNV/CaSiO3_tetragonal/'
    pseudo_dir = '/home/userpooja/PNV/CaSiO3_tetragonal/pseudo/'
 /
 &system
    ibrav =  7,
    A=7.142
    C=5.048
    nat =  10,
    ntyp = 3,
    ecutwfc = 80,
/
&electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-12
/
&ions
/
&cell
press = 0.0
/
ATOMIC_SPECIES

Ca 40.078  Ca.pz-spn-kjpaw_psl.1.0.0.UPF
Si 28.0855 Si.pz-n-kjpaw_psl.0.1.UPF
 O 15.999   O.pz-n-kjpaw_psl.0.1.UPF

ATOMIC_POSITIONS {crystal}
Ca 0.250 0.750 0.500
Ca 0.750 0.250 0.500
Si 0.000 0.000 0.000
Si 0.500 0.500 0.000
O  0.222 0.722 0.9441
O  0.250 0.250 0.000
O  0.278 0.222 0.500
O  0.722 0.778 0.500
O  0.750 0.750 0.000
O  0.778 0.278 0.0559

K_POINTS (automatic)
  10 10 10 1 1 1

