! Pwscf input file created with ciftopw.py 
! Compound: BaPSe3
&control
         calculation     = 'bands'
         prefix          = 'BaPSe3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           14.8570257255179996
         celldm(2)       =            0.8962096158738235
         celldm(3)       =            1.5823188408070081
         celldm(4)       =            0.5543323617367590
         celldm(5)       =            0.0000000000000001
         celldm(6)       =            0.0000000000000001
         nat             =       20
         ntyp            =        3
         ecutwfc         =       38.00000000
         ecutrho         =      193.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-05 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
Se  78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 P  30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
181
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.03125000 1.0 
      0.00000000       0.00000000       0.06250000 1.0 
      0.00000000       0.00000000       0.09375000 1.0 
      0.00000000       0.00000000       0.12500000 1.0 
      0.00000000       0.00000000       0.15625000 1.0 
      0.00000000       0.00000000       0.18750000 1.0 
      0.00000000       0.00000000       0.21875000 1.0 
      0.00000000       0.00000000       0.25000000 1.0 
      0.00000000       0.00000000       0.28125000 1.0 
      0.00000000       0.00000000       0.31250000 1.0 
      0.00000000       0.00000000       0.34375000 1.0 
      0.00000000       0.00000000       0.37500000 1.0 
      0.00000000       0.00000000       0.40625000 1.0 
      0.00000000       0.00000000       0.43750000 1.0 
      0.00000000       0.00000000       0.46875000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.02152937       0.52107104 1.0 
      0.00000000       0.04305874       0.54214208 1.0 
      0.00000000       0.06458811       0.56321312 1.0 
      0.00000000       0.08611749       0.58428416 1.0 
      0.00000000       0.10764686       0.60535520 1.0 
      0.00000000       0.12917623       0.62642624 1.0 
      0.00000000       0.15070560       0.64749728 1.0 
      0.00000000       0.17223497       0.66856832 1.0 
      0.00000000       0.19376434       0.68963936 1.0 
      0.00000000       0.21529371       0.71071041 1.0 
      0.00000000       0.23682309       0.73178145 1.0 
      0.00000000       0.25835246       0.75285249 1.0 
      0.00000000       0.27988183       0.77392353 1.0 
      0.00000000       0.30141120       0.79499457 1.0 
      0.00000000       0.32294057       0.81606561 1.0 
      0.00000000       0.34446994       0.83713665 1.0 
      0.00000000       0.36599931       0.85820769 1.0 
      0.00000000       0.38752868       0.87927873 1.0 
      0.00000000       0.40905806       0.90034977 1.0 
      0.00000000       0.43058743       0.92142081 1.0 
      0.00000000       0.45211680       0.94249185 1.0 
      0.00000000       0.47364617       0.96356289 1.0 
      0.00000000       0.49517554       0.98463393 1.0 
      0.00000000       0.49517554       0.98463393 1.0 
      0.00000000       0.49549717       0.95232500 1.0 
      0.00000000       0.49581880       0.92001607 1.0 
      0.00000000       0.49614043       0.88770715 1.0 
      0.00000000       0.49646206       0.85539822 1.0 
      0.00000000       0.49678369       0.82308929 1.0 
      0.00000000       0.49710532       0.79078036 1.0 
      0.00000000       0.49742696       0.75847143 1.0 
      0.00000000       0.49774859       0.72616250 1.0 
      0.00000000       0.49807022       0.69385357 1.0 
      0.00000000       0.49839185       0.66154464 1.0 
      0.00000000       0.49871348       0.62923572 1.0 
      0.00000000       0.49903511       0.59692679 1.0 
      0.00000000       0.49935674       0.56461786 1.0 
      0.00000000       0.49967837       0.53230893 1.0 
      0.00000000       0.50000000       0.50000000 1.0 
      0.00000000       0.50000000       0.50000000 1.0 
      0.02500000       0.50000000       0.50000000 1.0 
      0.05000000       0.50000000       0.50000000 1.0 
      0.07500000       0.50000000       0.50000000 1.0 
      0.10000000       0.50000000       0.50000000 1.0 
      0.12500000       0.50000000       0.50000000 1.0 
      0.15000000       0.50000000       0.50000000 1.0 
      0.17500000       0.50000000       0.50000000 1.0 
      0.20000000       0.50000000       0.50000000 1.0 
      0.22500000       0.50000000       0.50000000 1.0 
      0.25000000       0.50000000       0.50000000 1.0 
      0.27500000       0.50000000       0.50000000 1.0 
      0.30000000       0.50000000       0.50000000 1.0 
      0.32500000       0.50000000       0.50000000 1.0 
      0.35000000       0.50000000       0.50000000 1.0 
      0.37500000       0.50000000       0.50000000 1.0 
      0.40000000       0.50000000       0.50000000 1.0 
      0.42500000       0.50000000       0.50000000 1.0 
      0.45000000       0.50000000       0.50000000 1.0 
      0.47500000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50032163       0.46769107 1.0 
      0.50000000       0.50064326       0.43538214 1.0 
      0.50000000       0.50096489       0.40307321 1.0 
      0.50000000       0.50128652       0.37076428 1.0 
      0.50000000       0.50160815       0.33845536 1.0 
      0.50000000       0.50192978       0.30614643 1.0 
      0.50000000       0.50225141       0.27383750 1.0 
      0.50000000       0.50257304       0.24152857 1.0 
      0.50000000       0.50289468       0.20921964 1.0 
      0.50000000       0.50321631       0.17691071 1.0 
      0.50000000       0.50353794       0.14460178 1.0 
      0.50000000       0.50385957       0.11229285 1.0 
      0.50000000       0.50418120       0.07998393 1.0 
      0.50000000       0.50450283       0.04767500 1.0 
      0.50000000       0.50482446       0.01536607 1.0 
      0.50000000       0.50482446       0.01536607 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.47500000       0.50000000       0.00000000 1.0 
      0.45000000       0.50000000       0.00000000 1.0 
      0.42500000       0.50000000       0.00000000 1.0 
      0.40000000       0.50000000       0.00000000 1.0 
      0.37500000       0.50000000       0.00000000 1.0 
      0.35000000       0.50000000       0.00000000 1.0 
      0.32500000       0.50000000       0.00000000 1.0 
      0.30000000       0.50000000       0.00000000 1.0 
      0.27500000       0.50000000       0.00000000 1.0 
      0.25000000       0.50000000       0.00000000 1.0 
      0.22500000       0.50000000       0.00000000 1.0 
      0.20000000       0.50000000       0.00000000 1.0 
      0.17500000       0.50000000       0.00000000 1.0 
      0.15000000       0.50000000       0.00000000 1.0 
      0.12500000       0.50000000       0.00000000 1.0 
      0.10000000       0.50000000       0.00000000 1.0 
      0.07500000       0.50000000       0.00000000 1.0 
      0.05000000       0.50000000       0.00000000 1.0 
      0.02500000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50482446       0.01536607 1.0 
      0.50000000       0.49517554       0.98463393 1.0 
      0.50000000       0.47364617       0.96356289 1.0 
      0.50000000       0.45211680       0.94249185 1.0 
      0.50000000       0.43058743       0.92142081 1.0 
      0.50000000       0.40905806       0.90034977 1.0 
      0.50000000       0.38752868       0.87927873 1.0 
      0.50000000       0.36599931       0.85820769 1.0 
      0.50000000       0.34446994       0.83713665 1.0 
      0.50000000       0.32294057       0.81606561 1.0 
      0.50000000       0.30141120       0.79499457 1.0 
      0.50000000       0.27988183       0.77392353 1.0 
      0.50000000       0.25835246       0.75285249 1.0 
      0.50000000       0.23682309       0.73178145 1.0 
      0.50000000       0.21529371       0.71071041 1.0 
      0.50000000       0.19376434       0.68963936 1.0 
      0.50000000       0.17223497       0.66856832 1.0 
      0.50000000       0.15070560       0.64749728 1.0 
      0.50000000       0.12917623       0.62642624 1.0 
      0.50000000       0.10764686       0.60535520 1.0 
      0.50000000       0.08611749       0.58428416 1.0 
      0.50000000       0.06458811       0.56321312 1.0 
      0.50000000       0.04305874       0.54214208 1.0 
      0.50000000       0.02152937       0.52107104 1.0 
      0.50000000       0.00000000       0.50000000 1.0 
      0.50000000       0.00000000       0.50000000 1.0 
      0.50000000       0.00000000       0.46875000 1.0 
      0.50000000       0.00000000       0.43750000 1.0 
      0.50000000       0.00000000       0.40625000 1.0 
      0.50000000       0.00000000       0.37500000 1.0 
      0.50000000       0.00000000       0.34375000 1.0 
      0.50000000       0.00000000       0.31250000 1.0 
      0.50000000       0.00000000       0.28125000 1.0 
      0.50000000       0.00000000       0.25000000 1.0 
      0.50000000       0.00000000       0.21875000 1.0 
      0.50000000       0.00000000       0.18750000 1.0 
      0.50000000       0.00000000       0.15625000 1.0 
      0.50000000       0.00000000       0.12500000 1.0 
      0.50000000       0.00000000       0.09375000 1.0 
      0.50000000       0.00000000       0.06250000 1.0 
      0.50000000       0.00000000       0.03125000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.02500000       0.00000000       0.50000000 1.0 
      0.05000000       0.00000000       0.50000000 1.0 
      0.07500000       0.00000000       0.50000000 1.0 
      0.10000000       0.00000000       0.50000000 1.0 
      0.12500000       0.00000000       0.50000000 1.0 
      0.15000000       0.00000000       0.50000000 1.0 
      0.17500000       0.00000000       0.50000000 1.0 
      0.20000000       0.00000000       0.50000000 1.0 
      0.22500000       0.00000000       0.50000000 1.0 
      0.25000000       0.00000000       0.50000000 1.0 
      0.27500000       0.00000000       0.50000000 1.0 
      0.30000000       0.00000000       0.50000000 1.0 
      0.32500000       0.00000000       0.50000000 1.0 
      0.35000000       0.00000000       0.50000000 1.0 
      0.37500000       0.00000000       0.50000000 1.0 
      0.40000000       0.00000000       0.50000000 1.0 
      0.42500000       0.00000000       0.50000000 1.0 
      0.45000000       0.00000000       0.50000000 1.0 
      0.47500000       0.00000000       0.50000000 1.0 
      0.50000000       0.00000000       0.50000000 1.0 

