&control
    calculation = 'relax',
    restart_mode = 'from_scratch',
    prefix = 'CaMnO3_antiferro'
    tstress = .true.,
    tprnfor = .true.,
    pseudo_dir = '/home/MSC608/Desktop/QESPRESSO_PP/',
    outdir='./'
  /
  &system
    ibrav = 2, 
    celldm(1) = 14.15, 
    nat =  10, 
    ntyp = 4,
    ecutwfc = 30,
    ecutrho = 300.0
    nspin = 2
    starting_magnetization(2) = 0.7
    starting_magnetization(3) = -0.7
    occupations = 'smearing'
    smearing = 'cold'
    degauss = 0.025
  /
  &electrons
    diagonalization='david',
    startingwfc = 'atomic+random'
    mixing_beta = 0.6,
    conv_thr =  1.0d-8
  /
  &ions
    ion_dynamics = 'bfgs'
  /
  ATOMIC_SPECIES
  Ca    40.0     Ca.pbe-nsp-van.UPF
  Mn1   54.94    Mn.pbe-sp-van.UPF
  Mn2   54.94    Mn.pbe-sp-van.UPF
  O     15.9994   O.pbe-rrkjus.UPF
  ATOMIC_POSITIONS
  Ca     0.75  0.25 0.75      0 0 0
  Ca     0.75  0.25 0.25      0 0 0
  Mn1    1.0  0.0  0.530    0 0 0 
  Mn2    1.0  0.0  0.0        0 0 0 
  O      1.0  0.0  0.75       1 1 1
  O      0.75 0.0  0.5        1 1 1
  O      1.0  0.25 0.5        1 1 1
  O      0.75 0.00 0.0        1 1 1
  O      1.0  0.0  0.25       1 1 1
  O      1.0  0.25 0.0        1 1 1
    
 K_POINTS automatic
  6 6 6  1 1 1