LaMnO3
LaMnO3
&CONTROL
  calculation = 'vc-relax'
  etot_conv_thr =   1.0000000000d-01
  forc_conv_thr =   1.0000000000d-01
  pseudo_dir ='/home/hyuzunok/qe-7.2/pseudo/',
  outdir='/home/hyuzunok/hyux/LaMnO3/',
  prefix = 'LaMnO3'
  tstress = .true.,
  nstep =  20000,
  etot_conv_thr = 1.0E-4,
  forc_conv_thr = 1.0D-4,
  max_seconds = 864000,
  dt = 1500,


/
&SYSTEM
  celldm(1)=15.77748,
  degauss =   0.02
  ecutrho =   600
  ecutwfc =   60
  ibrav = 1
  nat = 40
  nspin = 2
  ntyp = 3
  occupations = 'smearing'
  smearing='methfessel-paxton',
  degauss=0.03,
  starting_magnetization(1) =   1.0000000000d-01
  starting_magnetization(2) =   4.5454545455d-01
  starting_magnetization(3) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   8.00000d-05
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
 &ions
  upscale=200
/
&CELL
   cell_dynamics = 'damp-w' ,
   cell_factor = 2,
/
ATOMIC_SPECIES
La     138.90547 La.pbe-spfn-rrkjus_psl.1.0.0.UPF
Mn     54.938045 Mn.pbe-spn-rrkjus_psl.1.0.0.UPF
O      15.9994   O.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
La           0.0000000000       0.0000000000       0.0000000000 
La           0.0000000000       0.0000000000       0.5000000000 
La           0.0000000000       0.5000000000       0.0000000000 
La           0.0000000000       0.5000000000       0.5000000000 
La           0.5000000000       0.0000000000       0.0000000000 
La           0.5000000000       0.0000000000       0.5000000000 
La           0.5000000000       0.5000000000       0.0000000000 
La           0.5000000000       0.5000000000       0.5000000000 
Mn           0.2500000000       0.2500000000       0.2500000000 
Mn           0.2500000000       0.2500000000       0.7500000000 
Mn           0.2500000000       0.7500000000       0.2500000000 
Mn           0.2500000000       0.7500000000       0.7500000000 
Mn           0.7500000000       0.2500000000       0.2500000000 
Mn           0.7500000000       0.2500000000       0.7500000000 
Mn           0.7500000000       0.7500000000       0.2500000000 
Mn           0.7500000000       0.7500000000       0.7500000000 
O            0.0000000000       0.2500000000       0.2500000000 
O            0.0000000000       0.2500000000       0.7500000000 
O            0.0000000000       0.7500000000       0.2500000000 
O            0.0000000000       0.7500000000       0.7500000000 
O            0.5000000000       0.2500000000       0.2500000000 
O            0.5000000000       0.2500000000       0.7500000000 
O            0.5000000000       0.7500000000       0.2500000000 
O            0.5000000000       0.7500000000       0.7500000000 
O            0.2500000000       0.2500000000       0.0000000000 
O            0.2500000000       0.2500000000       0.5000000000 
O            0.2500000000       0.7500000000       0.0000000000 
O            0.2500000000       0.7500000000       0.5000000000 
O            0.7500000000       0.2500000000       0.0000000000 
O            0.7500000000       0.2500000000       0.5000000000 
O            0.7500000000       0.7500000000       0.0000000000 
O            0.7500000000       0.7500000000       0.5000000000 
O            0.2500000000       0.0000000000       0.2500000000 
O            0.2500000000       0.0000000000       0.7500000000 
O            0.2500000000       0.5000000000       0.2500000000 
O            0.2500000000       0.5000000000       0.7500000000 
O            0.7500000000       0.0000000000       0.2500000000 
O            0.7500000000       0.0000000000       0.7500000000 
O            0.7500000000       0.5000000000       0.2500000000 
O            0.7500000000       0.5000000000       0.7500000000 
K_POINTS {automatic}
4 4 4 0 0 0
