 &CONTROL
                       title = 'CaFe2As2_50K' ,
                 calculation = 'scf' ,
                  wf_collect = .true. ,
                      outdir = './' ,
                      wfcdir = './' ,
                  pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,
                      prefix = 'CaFe2As2_50K' ,
 /
 &SYSTEM
                       ibrav = 10,
                           A = 5.4576 ,
                           B = 5.5312 ,
                           C = 11.6830 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 5,
                        ntyp = 3,
                     ecutwfc = 260 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'gaussian' ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
                    conv_thr = 1.0D-8
 /
ATOMIC_SPECIES
   Ca   40.07800  Ca.pbe-sp-hgh.UPF 
   Fe   55.84700  Fe.pbe-sp-mt_gipaw.UPF 
   As   74.92200  As.pbe-hgh.UPF 
ATOMIC_POSITIONS angstrom 
   Ca      0.000000000    0.000000000    0.000000000    
   Fe      1.364400000    1.382800000    2.920750000    
   Fe      4.093200000    1.382800000    2.920750000    
   As      0.000000000    0.000000000    4.309860000    
   As      0.000000000    0.000000000    7.373140000    
K_POINTS automatic 
  5 5 5   0 0 0 

