! Pwscf input file created with ciftopw.py 
! Compound: Ca(Mo3S4)2
&control
         calculation     = 'bands'
         prefix          = 'CaxMo3S4x2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           12.3108089279393997
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =            0.0064576733490439
         celldm(5)       =            0.0064576733490439
         celldm(6)       =            0.0064576733490437
         nat             =       15
         ntyp            =        3
         ecutwfc         =       50.00000000
         ecutrho         =      307.00000000
         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
 S  32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Mo  95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
Ca  40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
205
      0.00000000       0.00000000       0.00000000 1.0 
      0.02000000       0.00000000       0.00000000 1.0 
      0.04000000       0.00000000       0.00000000 1.0 
      0.06000000       0.00000000       0.00000000 1.0 
      0.08000000       0.00000000       0.00000000 1.0 
      0.10000000       0.00000000       0.00000000 1.0 
      0.12000000       0.00000000       0.00000000 1.0 
      0.14000000       0.00000000       0.00000000 1.0 
      0.16000000       0.00000000       0.00000000 1.0 
      0.18000000       0.00000000       0.00000000 1.0 
      0.20000000       0.00000000       0.00000000 1.0 
      0.22000000       0.00000000      -0.00000000 1.0 
      0.24000000       0.00000000       0.00000000 1.0 
      0.26000000       0.00000000       0.00000000 1.0 
      0.28000000       0.00000000       0.00000000 1.0 
      0.30000000       0.00000000       0.00000000 1.0 
      0.32000000       0.00000000       0.00000000 1.0 
      0.34000000       0.00000000       0.00000000 1.0 
      0.36000000       0.00000000       0.00000000 1.0 
      0.38000000       0.00000000       0.00000000 1.0 
      0.40000000       0.00000000       0.00000000 1.0 
      0.42000000       0.00000000       0.00000000 1.0 
      0.44000000       0.00000000      -0.00000000 1.0 
      0.46000000      -0.00000000       0.00000000 1.0 
      0.48000000       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.01451837      -0.01451837 1.0 
      0.50000000       0.02903675      -0.02903675 1.0 
      0.50000000       0.04355512      -0.04355512 1.0 
      0.50000000       0.05807349      -0.05807349 1.0 
      0.50000000       0.07259186      -0.07259186 1.0 
      0.50000000       0.08711024      -0.08711024 1.0 
      0.50000000       0.10162861      -0.10162861 1.0 
      0.50000000       0.11614698      -0.11614698 1.0 
      0.50000000       0.13066535      -0.13066535 1.0 
      0.50000000       0.14518373      -0.14518373 1.0 
      0.50000000       0.15970210      -0.15970210 1.0 
      0.50000000       0.17422047      -0.17422047 1.0 
      0.50000000       0.18873884      -0.18873884 1.0 
      0.50000000       0.20325722      -0.20325722 1.0 
      0.50000000       0.21777559      -0.21777559 1.0 
      0.50000000       0.23229396      -0.23229396 1.0 
      0.50000000       0.24681233      -0.24681233 1.0 
      0.50000000       0.26133071      -0.26133071 1.0 
      0.50000000       0.27584908      -0.27584908 1.0 
      0.50000000       0.29036745      -0.29036745 1.0 
      0.50000000       0.30488582      -0.30488582 1.0 
      0.50000000       0.31940420      -0.31940420 1.0 
      0.50000000       0.33392257      -0.33392257 1.0 
      0.50000000       0.34844094      -0.34844094 1.0 
      0.50000000       0.36295931      -0.36295931 1.0 
      0.50000000       0.37747769      -0.37747769 1.0 
      0.50000000       0.39199606      -0.39199606 1.0 
      0.50000000       0.40651443      -0.40651443 1.0 
      0.50000000       0.42103280      -0.42103280 1.0 
      0.50000000       0.43555118      -0.43555118 1.0 
      0.50000000       0.45006955      -0.45006955 1.0 
      0.50000000       0.46458792      -0.46458792 1.0 
      0.50000000       0.47910629      -0.47910629 1.0 
      0.50000000       0.49362467      -0.49362467 1.0 
      0.50637533       0.50000000       0.49362467 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.48809524       0.48809524       0.48809524 1.0 
      0.47619048       0.47619048       0.47619048 1.0 
      0.46428571       0.46428571       0.46428571 1.0 
      0.45238095       0.45238095       0.45238095 1.0 
      0.44047619       0.44047619       0.44047619 1.0 
      0.42857143       0.42857143       0.42857143 1.0 
      0.41666667       0.41666667       0.41666667 1.0 
      0.40476190       0.40476190       0.40476190 1.0 
      0.39285714       0.39285714       0.39285714 1.0 
      0.38095238       0.38095238       0.38095238 1.0 
      0.36904762       0.36904762       0.36904762 1.0 
      0.35714286       0.35714286       0.35714286 1.0 
      0.34523810       0.34523810       0.34523810 1.0 
      0.33333333       0.33333333       0.33333333 1.0 
      0.32142857       0.32142857       0.32142857 1.0 
      0.30952381       0.30952381       0.30952381 1.0 
      0.29761905       0.29761905       0.29761905 1.0 
      0.28571429       0.28571429       0.28571429 1.0 
      0.27380952       0.27380952       0.27380952 1.0 
      0.26190476       0.26190476       0.26190476 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.23809524       0.23809524       0.23809524 1.0 
      0.22619048       0.22619048       0.22619048 1.0 
      0.21428571       0.21428571       0.21428571 1.0 
      0.20238095       0.20238095       0.20238095 1.0 
      0.19047619       0.19047619       0.19047619 1.0 
      0.17857143       0.17857143       0.17857143 1.0 
      0.16666667       0.16666667       0.16666667 1.0 
      0.15476190       0.15476190       0.15476190 1.0 
      0.14285714       0.14285714       0.14285714 1.0 
      0.13095238       0.13095238       0.13095238 1.0 
      0.11904762       0.11904762       0.11904762 1.0 
      0.10714286       0.10714286       0.10714286 1.0 
      0.09523810       0.09523810       0.09523810 1.0 
      0.08333333       0.08333333       0.08333333 1.0 
      0.07142857       0.07142857       0.07142857 1.0 
      0.05952381       0.05952381       0.05952381 1.0 
      0.04761905       0.04761905       0.04761905 1.0 
      0.03571429       0.03571429       0.03571429 1.0 
      0.02380952       0.02380952       0.02380952 1.0 
      0.01190476       0.01190476       0.01190476 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01461213       0.00000000      -0.01461213 1.0 
      0.02922425       0.00000000      -0.02922425 1.0 
      0.04383638       0.00000000      -0.04383638 1.0 
      0.05844851       0.00000000      -0.05844851 1.0 
      0.07306064       0.00000000      -0.07306064 1.0 
      0.08767276       0.00000000      -0.08767276 1.0 
      0.10228489       0.00000000      -0.10228489 1.0 
      0.11689702       0.00000000      -0.11689702 1.0 
      0.13150915       0.00000000      -0.13150915 1.0 
      0.14612127       0.00000000      -0.14612127 1.0 
      0.16073340       0.00000000      -0.16073340 1.0 
      0.17534553       0.00000000      -0.17534553 1.0 
      0.18995766       0.00000000      -0.18995766 1.0 
      0.20456978       0.00000000      -0.20456978 1.0 
      0.21918191      -0.00000000      -0.21918191 1.0 
      0.23379404       0.00000000      -0.23379404 1.0 
      0.24840617       0.00000000      -0.24840617 1.0 
      0.26301829       0.00000000      -0.26301829 1.0 
      0.27763042       0.00000000      -0.27763042 1.0 
      0.29224255       0.00000000      -0.29224255 1.0 
      0.30685468       0.00000000      -0.30685468 1.0 
      0.32146680       0.00000000      -0.32146680 1.0 
      0.33607893       0.00000000      -0.33607893 1.0 
      0.35069106       0.00000000      -0.35069106 1.0 
      0.36530319       0.00000000      -0.36530319 1.0 
      0.37991531       0.00000000      -0.37991531 1.0 
      0.39452744       0.00000000      -0.39452744 1.0 
      0.40913957       0.00000000      -0.40913957 1.0 
      0.42375170       0.00000000      -0.42375170 1.0 
      0.43836382      -0.00000000      -0.43836382 1.0 
      0.45297595      -0.00000000      -0.45297595 1.0 
      0.46758808       0.00000000      -0.46758808 1.0 
      0.48220021      -0.00000000      -0.48220021 1.0 
      0.49681233       0.00000000      -0.49681233 1.0 
      0.50318767       0.49681233       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50013282       0.50013282       0.02056769 1.0 
      0.50026564       0.50026564       0.04113539 1.0 
      0.50039846       0.50039846       0.06170308 1.0 
      0.50053128       0.50053128       0.08227078 1.0 
      0.50066410       0.50066410       0.10283847 1.0 
      0.50079692       0.50079692       0.12340617 1.0 
      0.50092974       0.50092974       0.14397386 1.0 
      0.50106256       0.50106256       0.16454156 1.0 
      0.50119538       0.50119538       0.18510925 1.0 
      0.50132819       0.50132819       0.20567694 1.0 
      0.50146101       0.50146101       0.22624464 1.0 
      0.50159383       0.50159383       0.24681233 1.0 
      0.50172665       0.50172665       0.26738003 1.0 
      0.50185947       0.50185947       0.28794772 1.0 
      0.50199229       0.50199229       0.30851542 1.0 
      0.50212511       0.50212511       0.32908311 1.0 
      0.50225793       0.50225793       0.34965081 1.0 
      0.50239075       0.50239075       0.37021850 1.0 
      0.50252357       0.50252357       0.39078619 1.0 
      0.50265639       0.50265639       0.41135389 1.0 
      0.50278921       0.50278921       0.43192158 1.0 
      0.50292203       0.50292203       0.45248928 1.0 
      0.50305485       0.50305485       0.47305697 1.0 
      0.50318767       0.50318767       0.49362467 1.0 
      0.50318767       0.50318767       0.49362467 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50018751       0.01461213       0.01461213 1.0 
      0.50037502       0.02922425       0.02922425 1.0 
      0.50056253       0.04383638       0.04383638 1.0 
      0.50075004       0.05844851       0.05844851 1.0 
      0.50093755       0.07306064       0.07306064 1.0 
      0.50112506       0.08767276       0.08767276 1.0 
      0.50131257       0.10228489       0.10228489 1.0 
      0.50150008       0.11689702       0.11689702 1.0 
      0.50168759       0.13150915       0.13150915 1.0 
      0.50187510       0.14612127       0.14612127 1.0 
      0.50206261       0.16073340       0.16073340 1.0 
      0.50225012       0.17534553       0.17534553 1.0 
      0.50243763       0.18995766       0.18995766 1.0 
      0.50262514       0.20456978       0.20456978 1.0 
      0.50281265       0.21918191       0.21918191 1.0 
      0.50300016       0.23379404       0.23379404 1.0 
      0.50318767       0.24840617       0.24840617 1.0 
      0.50337518       0.26301829       0.26301829 1.0 
      0.50356269       0.27763042       0.27763042 1.0 
      0.50375020       0.29224255       0.29224255 1.0 
      0.50393771       0.30685468       0.30685468 1.0 
      0.50412522       0.32146680       0.32146680 1.0 
      0.50431273       0.33607893       0.33607893 1.0 
      0.50450024       0.35069106       0.35069106 1.0 
      0.50468775       0.36530319       0.36530319 1.0 
      0.50487526       0.37991531       0.37991531 1.0 
      0.50506277       0.39452744       0.39452744 1.0 
      0.50525027       0.40913957       0.40913957 1.0 
      0.50543778       0.42375170       0.42375170 1.0 
      0.50562529       0.43836382       0.43836382 1.0 
      0.50581280       0.45297595       0.45297595 1.0 
      0.50600031       0.46758808       0.46758808 1.0 
      0.50618782       0.48220021       0.48220021 1.0 
      0.50637533       0.49681233       0.49681233 1.0 

