 &CONTROL
                       title = 'Ni_fcc_structure' ,
                 calculation = 'scf' ,
                restart_mode = 'restart' ,
                      outdir = '/home/punit/Documents/7th_semester-june17-dec17/QE_examples/Ni_fcc/' ,
                  pseudo_dir = '/home/punit/Documents/7th_semester-june17-dec17/QE_examples/Ni_fcc/' ,
                      prefix = 'ni_fcc' ,
                     disk_io = 'high' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 2,
                   celldm(1) = 6.48,
                         nat = 1,
                        ntyp = 1,
                     ecutwfc = 25 ,
                     ecutrho = 100 ,
                   input_dft = 'PBE' ,
                 occupations = 'smearing' ,
                     degauss = 0.005d0 ,
                    smearing = 'marzari-vanderbilt' ,
                 space_group = 225 ,
 /
 &ELECTRONS
                    conv_thr = 1.0e-7 ,
 /
ATOMIC_SPECIES
   Ni   58.69000  Ni.pbe-n-kjpaw_psl.0.1.UPF 
ATOMIC_POSITIONS crystal_sg 
   Ni      0.000000000    0.000000000    0.000000000    
K_POINTS automatic 
  1 1 1   1 1 1 

