 &control
    calculation = 'scf',
    prefix = '9.13'
    tprnfor=.true.
    tstress=.true.
    outdir = '/home/pooja/'
    pseudo_dir = '/home/pooja/qe6.5/pseudo/'
 /
 &system
    ibrav =  0,
    celldm(1) = 9.13,
    nat =  64,
    ntyp = 2,
    ecutwfc = 200,
    nbnd = 270,
    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 (angstrom)
Ca	2.415693957	2.415693957	0
Ca	0	0	0
Ca	2.415693957	0	2.415693957
Ca	0	2.415693957	2.415693957
O	4.831387914	4.831387914	2.415693957
O	2.415693957	2.415693957	2.415693957
O	4.831387914	2.415693957	4.831387914
O	2.415693957	4.831387914	4.831387914
Ca	2.415693957	2.415693957	4.831387914
Ca	0	0	4.831387914
Ca	2.415693957	0	7.247081871
Ca	0	2.415693957	7.247081871
O	4.831387914	4.831387914	7.247081871
O	2.415693957	2.415693957	7.247081871
O	4.831387914	2.415693957	9.662775828
O	2.415693957	4.831387914	9.662775828
Ca	2.415693957	7.247081871	0
Ca	0	4.831387914	0
Ca	2.415693957	4.831387914	2.415693957
Ca	0	7.247081871	2.415693957
O	4.831387914	9.662775828	2.415693957
O	2.415693957	7.247081871	2.415693957
O	4.831387914	7.247081871	4.831387914
O	2.415693957	9.662775828	4.831387914
Ca	2.415693957	7.247081871	4.831387914
Ca	0	4.831387914	4.831387914
Ca	2.415693957	4.831387914	7.247081871
Ca	0	7.247081871	7.247081871
O	4.831387914	9.662775828	7.247081871
O	2.415693957	7.247081871	7.247081871
O	4.831387914	7.247081871	9.662775828
O	2.415693957	9.662775828	9.662775828
Ca	7.247081871	2.415693957	0
Ca	4.831387914	0	0
Ca	7.247081871	0	2.415693957
Ca	4.831387914	2.415693957	2.415693957
O	9.662775828	4.831387914	2.415693957
O	7.247081871	2.415693957	2.415693957
O	9.662775828	2.415693957	4.831387914
O	7.247081871	4.831387914	4.831387914
Ca	7.247081871	2.415693957	4.831387914
Ca	4.831387914	0	4.831387914
Ca	7.247081871	0	7.247081871
Ca	4.831387914	2.415693957	7.247081871
O	9.662775828	4.831387914	7.247081871
O	7.247081871	2.415693957	7.247081871
O	9.662775828	2.415693957	9.662775828
O	7.247081871	4.831387914	9.662775828
Ca	7.247081871	7.247081871	0
Ca	4.831387914	4.831387914	0
Ca	7.247081871	4.831387914	2.415693957
Ca	4.831387914	7.247081871	2.415693957
O	9.662775828	9.662775828	2.415693957
O	7.247081871	7.247081871	2.415693957
O	9.662775828	7.247081871	4.831387914
O	7.247081871	9.662775828	4.831387914
Ca	7.247081871	7.247081871	4.831387914
Ca	4.831387914	4.831387914	4.831387914
Ca	7.247081871	4.831387914	7.247081871
Ca	4.831387914	7.247081871	7.247081871
O	9.662775828	9.662775828	7.247081871
O	7.247081871	7.247081871	7.247081871
O	9.662775828	7.247081871	9.662775828
O	7.247081871	9.662775828	9.662775828

CELL_PARAMETERS (alat)
2.0 0.0 0.0
0.0 2.0 0.0
0.0 0.0 2.0

K_POINTS (automatic)
  5 5 5 1 1 1
