&CONTROL
   verbosity        = 'high'
   tstress          = .true.
   tprnfor          = .true.
   outdir           = '/var/www/html/data/material_modeling/Mn2O3_Ia-3.cif-QuantumEspresso-rueff-20241108-090614/'
   pseudo_dir       = '/usr/share/espresso/pseudo'
/
&SYSTEM
   ecutwfc          = 20.0
   occupations      = 'smearing'
   degauss          = 0.009558823529411765
   smearing         = 'methfessel-paxton'
   ntyp             = 2
   nat              = 80
   ibrav            = 0
/
&ELECTRONS
   conv_thr         = 1e-05
   mixing_beta      = 0.7
   diagonalization  = 'david'
/
&IONS
/
&CELL
/

ATOMIC_SPECIES
Mn 54.938044 mn_pbe_v1.5.uspp.F.UPF
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF

K_POINTS crystal_b
13
0.00000000000000 0.00000000000000 0.00000000000000 0
0.00000000000000 0.50000000000000 0.00000000000000 0
0.50000000000000 0.50000000000000 0.00000000000000 0
0.25000000000000 0.25000000000000 0.00000000000000 0
0.00000000000000 0.00000000000000 0.00000000000000 0
0.16666666666667 0.16666666666667 0.16666666666667 0
0.33333333333333 0.33333333333333 0.33333333333333 0
0.50000000000000 0.50000000000000 0.50000000000000 0
0.33333333333333 0.50000000000000 0.33333333333333 0
0.16666666666667 0.50000000000000 0.16666666666667 0
0.00000000000000 0.50000000000000 0.00000000000000 0
0.50000000000000 0.50000000000000 0.00000000000000 0
0.50000000000000 0.50000000000000 0.50000000000000 0

CELL_PARAMETERS angstrom
9.41961813000000 0.00000000000000 0.00000000000000
0.00000000000000 9.41961813000000 0.00000000000000
0.00000000000000 0.00000000000000 9.41961813000000

ATOMIC_POSITIONS angstrom
Mn 0.0000000000 2.3549045325 4.3792989674 
Mn 0.0000000000 7.0647135975 5.0403191626 
Mn 0.0000000000 7.0647135975 0.3305100976 
Mn 0.0000000000 2.3549045325 9.0891080324 
Mn 4.3792989674 0.0000000000 2.3549045325 
Mn 5.0403191626 0.0000000000 7.0647135975 
Mn 0.3305100976 0.0000000000 7.0647135975 
Mn 9.0891080324 0.0000000000 2.3549045325 
Mn 2.3549045325 4.3792989674 0.0000000000 
Mn 7.0647135975 5.0403191626 0.0000000000 
Mn 7.0647135975 0.3305100976 0.0000000000 
Mn 2.3549045325 9.0891080324 0.0000000000 
Mn 4.7098090650 7.0647135975 9.0891080324 
Mn 4.7098090650 2.3549045325 0.3305100976 
Mn 4.7098090650 2.3549045325 5.0403191626 
Mn 4.7098090650 7.0647135975 4.3792989674 
Mn 9.0891080324 4.7098090650 7.0647135975 
Mn 0.3305100976 4.7098090650 2.3549045325 
Mn 5.0403191626 4.7098090650 2.3549045325 
Mn 4.3792989674 4.7098090650 7.0647135975 
Mn 7.0647135975 9.0891080324 4.7098090650 
Mn 2.3549045325 0.3305100976 4.7098090650 
Mn 2.3549045325 5.0403191626 4.7098090650 
Mn 7.0647135975 4.3792989674 4.7098090650 
Mn 2.3549045325 2.3549045325 2.3549045325 
Mn 7.0647135975 7.0647135975 7.0647135975 
Mn 7.0647135975 2.3549045325 2.3549045325 
Mn 2.3549045325 7.0647135975 7.0647135975 
Mn 2.3549045325 7.0647135975 2.3549045325 
Mn 7.0647135975 2.3549045325 7.0647135975 
Mn 7.0647135975 7.0647135975 2.3549045325 
Mn 2.3549045325 2.3549045325 7.0647135975 
O 0.9924319385 1.1447967109 3.1397547450 
O 8.4271861915 8.2748214191 6.2798633850 
O 8.4271861915 3.5650123541 3.1397547450 
O 0.9924319385 5.8546057759 6.2798633850 
O 0.9924319385 8.2748214191 1.5700543200 
O 8.4271861915 1.1447967109 7.8495638100 
O 8.4271861915 5.8546057759 1.5700543200 
O 0.9924319385 3.5650123541 7.8495638100 
O 3.1397547450 0.9924319385 1.1447967109 
O 6.2798633850 8.4271861915 8.2748214191 
O 3.1397547450 8.4271861915 3.5650123541 
O 6.2798633850 0.9924319385 5.8546057759 
O 1.5700543200 0.9924319385 8.2748214191 
O 7.8495638100 8.4271861915 1.1447967109 
O 1.5700543200 8.4271861915 5.8546057759 
O 7.8495638100 0.9924319385 3.5650123541 
O 1.1447967109 3.1397547450 0.9924319385 
O 8.2748214191 6.2798633850 8.4271861915 
O 3.5650123541 3.1397547450 8.4271861915 
O 5.8546057759 6.2798633850 0.9924319385 
O 8.2748214191 1.5700543200 0.9924319385 
O 1.1447967109 7.8495638100 8.4271861915 
O 5.8546057759 1.5700543200 8.4271861915 
O 3.5650123541 7.8495638100 0.9924319385 
O 5.7022410035 5.8546057759 7.8495638100 
O 3.7173771265 3.5650123541 1.5700543200 
O 3.7173771265 8.2748214191 7.8495638100 
O 5.7022410035 1.1447967109 1.5700543200 
O 5.7022410035 3.5650123541 6.2798633850 
O 3.7173771265 5.8546057759 3.1397547450 
O 3.7173771265 1.1447967109 6.2798633850 
O 5.7022410035 8.2748214191 3.1397547450 
O 7.8495638100 5.7022410035 5.8546057759 
O 1.5700543200 3.7173771265 3.5650123541 
O 7.8495638100 3.7173771265 8.2748214191 
O 1.5700543200 5.7022410035 1.1447967109 
O 6.2798633850 5.7022410035 3.5650123541 
O 3.1397547450 3.7173771265 5.8546057759 
O 6.2798633850 3.7173771265 1.1447967109 
O 3.1397547450 5.7022410035 8.2748214191 
O 5.8546057759 7.8495638100 5.7022410035 
O 3.5650123541 1.5700543200 3.7173771265 
O 8.2748214191 7.8495638100 3.7173771265 
O 1.1447967109 1.5700543200 5.7022410035 
O 3.5650123541 6.2798633850 5.7022410035 
O 5.8546057759 3.1397547450 3.7173771265 
O 1.1447967109 6.2798633850 3.7173771265 
O 8.2748214191 3.1397547450 5.7022410035