! Pwscf input file created with ciftopw.py 
! Compound: CaH2CClO3
&control
         calculation     = 'scf'
         prefix          = 'CaH2CClO3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           11.5821384581320874
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.1316683449334155
         celldm(4)       =            0.5203074728019695
         celldm(5)       =            0.5203074728019695
         celldm(6)       =            0.2746656366451055
         nat             =       16
         ntyp            =        5
         ecutwfc         =       47.00000000
         ecutrho         =      327.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-08 
         mixing_beta     =        7.00000000e-01    
   /
ATOMIC_SPECIES
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 H   1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF 
Ca  40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
 C  12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Cl  35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS automatic
5 5 5 0 0 0