&CONTROL
  calculation = 'nscf'
  etot_conv_thr =   3.8000000000d-04
  forc_conv_thr =   1.0000000000d-04
  nstep = 200
  outdir = '/home/ecouserigha/MASnBr3_eps/out/'
  prefix = 'tmp'
  pseudo_dir = '/home/ecouserigha/MASnBr3_eps/pseudo/'
  restart_mode = 'restart'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
  wf_collect = .true.
/
&SYSTEM
  degauss =   1.2500000000d-02
  ecutrho =   4.8000000000d+02
  ecutwfc =   6.0000000000d+01
  ibrav = 0
  nat = 48
  nosym = .true.
  ntyp = 5
  !nbnd = 200
  occupations = 'smearing'
  vdw_corr = 'grimme-d2'
/
&ELECTRONS
  conv_thr =   1e-08
  electron_maxstep = 200
  mixing_beta =   1.0000000000d-01
  mixing_mode = 'plain'
  scf_must_converge = .true.
  startingwfc = 'random'
/
ATOMIC_SPECIES
Br     79.904 Br_ONCV_PBE-1.2.upf
C      12.0107 C_ONCV_PBE-1.2.upf
H      1.00794 H_ONCV_PBE-1.0.oncvpsp.upf
N      14.0067 N.oncvpsp.upf
Sn     118.71 Sn_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS crystal
Sn               0.5000000000        0.5000000000        0.0000000000
Sn              -0.0000000000        0.0000000000       -0.0000000000
Sn               0.5000000000        0.5000000000        0.5000000000
Sn              -0.0000000000        0.0000000000        0.5000000000
H                0.4818176753        0.1614962666        0.3180967521
H                0.5181823247        0.8385037334        0.6819032479
H                1.0181823247        0.6614962666        0.6819032479
H               -0.0181823247        0.3385037334        0.3180967521
H                0.5181823247        0.8385037334        0.8180967521
H                0.4818176753        0.1614962666        0.1819032479
H               -0.0181823247        0.3385037334        0.1819032479
H                1.0181823247        0.6614962666        0.8180967521
H                0.3140634275        0.0960694683        0.2500000000
H                0.6859365725        0.9039305317        0.7500000000
H                0.1859365725        0.5960694683        0.7500000000
H                0.8140634275        0.4039305317        0.2500000000
H                0.4719525523        0.8811487967        0.3233691388
H                0.5280474477        0.1188512033        0.6766308612
H                0.0280474477        0.3811487967        0.6766308612
H                0.9719525523        0.6188512033        0.3233691388
H                0.5280474477        0.1188512033        0.8233691388
H                0.4719525523        0.8811487967        0.1766308612
H                0.9719525523        0.6188512033        0.1766308612
H                0.0280474477        0.3811487967        0.8233691388
H                0.6522689930        0.9498897218        0.2500000000
H                0.3477310070        0.0501102782        0.7500000000
H                0.8477310070        0.4498897218        0.7500000000
H                0.1522689930        0.5501102782        0.2500000000
C                0.5156583763        0.9409224401        0.2500000000
C                0.4843416237        0.0590775599        0.7500000000
C                0.9843416237        0.4409224401        0.7500000000
C                0.0156583763        0.5590775599        0.2500000000
Br               0.5247798425        0.5107625322        0.2500000000
Br               0.4752201575        0.4892374678        0.7500000000
Br               0.9752201575        0.0107625322        0.7500000000
Br               0.0247798425        0.9892374678        0.2500000000
Br               0.7916403392        0.7142028871        0.9723536312
Br               0.2083596608        0.2857971129        0.0276463688
Br               0.7083596608        0.2142028871        0.0276463688
Br               0.2916403392        0.7857971129        0.9723536312
Br               0.2083596608        0.2857971129        0.4723536312
Br               0.7916403392        0.7142028871        0.5276463688
Br               0.2916403392        0.7857971129        0.5276463688
Br               0.7083596608        0.2142028871        0.4723536312
N                0.4436395115        0.1007199169        0.2500000000
N                0.5563604885        0.8992800831        0.7500000000
N                0.0563604885        0.6007199169        0.7500000000
N                0.9436395115        0.3992800831        0.2500000000
K_POINTS automatic
16 16 16 0 0 0
CELL_PARAMETERS angstrom
      7.9801710000       0.0000000000       0.0000000000
     -0.0000000000       8.6504290000       0.0000000000
      0.0000000000       0.0000000000      12.2272670000

!HUBBARD (ortho-atomic)
!U H-1s 1.0
!U N-2p 1.0
!U C-2p 1.0
