&CONTROL
     restart_mode='from_scratch',
     calculation='vc-relax',
     pseudo_dir='/home/mikeat/Applications/espresso-4.2.1/pseudo',
     prefix = 'TiOru_supercell',
     verbosity = 'high'
     tstress = .true.
     tprnfor = .true.

/
&SYSTEM
     ibrav=0
     celldm(1)= 8.7,
     nat=  48, ntyp= 3,
     ecutwfc = 50,ecutrho = 500,
     occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
/
&ELECTRONS
     mixing_mode = 'plain'
      mixing_beta = 0.7
      conv_thr = 1.0e-8
/
&IONS
     ion_dynamics = 'bfgs',
     pot_extrapolation = 'second_order',
     wfc_extrapolation = 'second_order',
     upscale = 1000,

/
&CELL
    cell_dynamics = 'bfgs',
    press = 000.0,
    wmass = 0.004,


/
ATOMIC_SPECIES
  Ti 47.867 Ti.pbe-sp-van_ak.UPF
  O 15.9994 O.pbe-van_ak.UPF
  Nb 92.9064 Nb.pbe-nsp-van.UPF

ATOMIC_POSITIONS (crystal)
   Nb    0.0000000000    0.0000000000    0.0000000000
   Ti    2.3019199500    2.3019199500    1.4544289880
   Ti    0.0000000000    0.0000000000    2.9088579760
   Ti    2.3019199500    2.3019199500    4.3632869640
   Ti    0.0000000000    4.6038399000    0.0000000000
   Ti    2.3019199500    6.9057598500    1.4544289880
   Ti    0.0000000000    4.6038399000    2.9088579760
   Ti    2.3019199500    6.9057598500    4.3632869640
   Ti    4.6038399000    0.0000000000    0.0000000000
   Ti    6.9057598500    2.3019199500    1.4544289880
   Ti    4.6038399000    0.0000000000    2.9088579760
   Ti    6.9057598500    2.3019199500    4.3632869640
   Ti    4.6038399000    4.6038399000    0.0000000000
   Ti    6.9057598500    6.9057598500    1.4544289880
   Ti    4.6038399000    4.6038399000    2.9088579760
   Ti    6.9057598500    6.9057598500    4.3632869640
    O    1.4060736790    1.4060736790    0.0000000000
    O    3.7079936290    0.8958462710    1.4544289880
    O   -1.4060736790   -1.4060736790    0.0000000000
    O   -3.7079936290   -0.8958462710    1.4544289880
    O    1.4060736790    1.4060736790    2.9088579760
    O    3.7079936290    0.8958462710    4.3632869640
    O   -1.4060736790   -1.4060736790    2.9088579760
    O   -3.7079936290   -0.8958462710    4.3632869640
    O    1.4060736790    6.0099135790    0.0000000000
    O    3.7079936290    5.4996861710    1.4544289880
    O   -1.4060736790    3.1977662210    0.0000000000
    O   -3.7079936290    3.7079936290    1.4544289880
    O    1.4060736790    6.0099135790    2.9088579760
    O    3.7079936290    5.4996861710    4.3632869640
    O   -1.4060736790    3.1977662210    2.9088579760
    O   -3.7079936290    3.7079936290    4.3632869640
    O    6.0099135790    1.4060736790    0.0000000000
    O    8.3118335290    0.8958462710    1.4544289880
    O    3.1977662210   -1.4060736790    0.0000000000
    O    0.8958462710   -0.8958462710    1.4544289880
    O    6.0099135790    1.4060736790    2.9088579760
    O    8.3118335290    0.8958462710    4.3632869640
    O    3.1977662210   -1.4060736790    2.9088579760
    O    0.8958462710   -0.8958462710    4.3632869640
    O    6.0099135790    6.0099135790    0.0000000000
    O    8.3118335290    5.4996861710    1.4544289880
    O    3.1977662210    3.1977662210    0.0000000000
    O    0.8958462710    3.7079936290    1.4544289880
    O    6.0099135790    6.0099135790    2.9088579760
    O    8.3118335290    5.4996861710    4.3632869640
    O    3.1977662210    3.1977662210    2.9088579760
    O    0.8958462710    3.7079936290    4.3632869640
K_POINTS (automatic)

  4 4 4 0 0 0

CELL_PARAMETERS {cubic}
9.20767980  0.00000000  0.00000000
0.00000000  9.20767980  0.00000000
0.00000000  0.00000000  5.81771595