! Pwscf input file created with pymatgen.py 
! Compound: TiSi2
&control
         calculation     = 'scf'
         prefix          = 'TiSi2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           11.2377538605266967
         celldm(2)       =            0.8244538318496297
         celldm(3)       =            0.8037604749808634
         celldm(4)       =            0.2457922229285050
         celldm(5)       =            0.6011161349486192
         celldm(6)       =            0.6268957580020121
         nat             =        6
         ntyp            =        2
         ecutwfc         =       52.00000000
         ecutrho         =      576.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-08 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
Ti  47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
Si  28.0855 Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS automatic
7 7 7 0 0 0 

