&control
    calculation = 'scf',
    restart_mode = 'from_scratch',
    prefix = 'CaMnO3_ortho_scf'
    tstress = .true.,
    tprnfor = .true.,
    pseudo_dir = '/home/MSC608/Desktop/QESPRESSO_PP/',
    outdir='./'
 /
 &system
    ibrav = 10, 
    celldm(1) = 10.15, 
    celldm(2) = 1.43,
    celldm(3) = 0.95
    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 = 0.4,
    conv_thr =  1.0d-8

 /
 ATOMIC_SPECIES
 Ca    40.0      Ca.pbe-nsp-van.UPF
 Mn1   1.0      Mn.pbe-sp-van.UPF
 Mn2   1.0      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  0.5      0 0 0 
  Mn2    1.0  0.0  0.0      0 0 0
  O      1.0  0.0  0.75     0 0 0
  O      0.75 0.0  0.5      0 0 0
  O      1.0  0.25 0.5      0 0 0
  O      0.75 0.00 0.0      0 0 0
  O      1.0  0.0  0.25     0 0 0
  O      1.0  0.25 0.0      0 0 0
    
 K_POINTS automatic
  6 4 6  1 1 1