&control
   calculation                   = 'scf'
   restart_mode                  = 'from_scratch',
   max_seconds                   = 164000
   wfcdir                        = './outdir'
   wf_collect                    = .true.
   prefix                        = 'uc',
   tstress                       = .true.
   tprnfor                       = .true.
   pseudo_dir                    = '..',
   outdir                        = './outdir'
   verbosity                     = 'high'

!   forc_conv_thr                 = 2.0D-5
!   nstep                         = 20
/

&system
   ibrav                         = 4
!   A                             = 3.45
   celldm(1)                     = 6.519554661
   celldm(3)                     = 3.63478260869565217391
!   nosym                         = .true.
   nat                           = 6
   ntyp                          = 2

!   nbnd                          = 32
   occupations                   = 'smearing'
   smearing                      = 'methfessel-paxton'
   degauss                       = 0.001
!   assume_isolated               = '2D'
!   la2F                          = .true.,

   ecutwfc                       = 84.0
   ecutrho                       = 332.0
!   vdw_corr                      = dft-d
!   input_dft                     = 'vdW-DF'
/

&electrons
   conv_thr                      = 1.0d-10
   mixing_mode                   = 'local-TF'
   mixing_beta                   = 0.5D0
   mixing_ndim                   = 10
/
&ions
   ion_dynamics                  = 'bfgs'
/
&cell
   press                         = 0.D0
!   press_conv_thr                = 0.5D0
   cell_dynamics                 = 'none'
!   cell_dofree                   = 'z'

ATOMIC_SPECIES
Nb   92.90637   Nb_pbe-spn-kjpaw_psl_100.upf
Se   78.97100   Se_pbe-dn-kjpaw_psl_100.upf

!CELL_PARAMETERS {alat}
!        0.86602540378443864676         0.500000000000000000000         0.000000000000000000000
!       -0.86602540378443864676         0.500000000000000000000         0.000000000000000000000
!        0.00000000000000000000         0.000000000000000000000         4.500000000000000000000

ATOMIC_POSITIONS (crystal)
Nb      -0.000000000  -0.000000000   0.249997129
Nb      -0.000000000  -0.000000000   0.750002871
Se       0.333333333   0.666666667   0.116172569
Se       0.333333333   0.666666667   0.383821752
Se       0.666666667   0.333333333   0.616178248
Se       0.666666667   0.333333333   0.883827431

K_POINTS automatic
45 45  5     0 0 0

