[Pw_forum] Band Structures Calculations

[MAHASIN ALAM]

Dear Friends,
 
I am trying to calculate the band structure of GeNW using PWScf. My input file is below when I submit this job I got the error message “can’t read the k-points”. Can anyone please help me to overcome this problem and also how to get the Fermi Energy? Thanks a lot.
 
 
&CONTROL
                 calculation = 'bands',
                restart_mode = 'from_scratch',
                      prefix = 'h-genw'
                      outdir = '/Scratch/ihpcalam/h-genw/',
                  pseudo_dir = '/Scratch/ihpcalam/pseudo/'
 /
 &SYSTEM
                       ibrav = 0,
                           A = 31.00 ,
                           B = 31.00 ,
                           C = 11.55 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 112,
                        ntyp = 2,
                     ecutwfc = 30.00,
                 occupations = 'smearing' ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-6
                 mixing_mode = 'plain'
                 mixing_beta = 0.7
             diagonalization = 'david'
 /
&IONS
  ion_dynamics = 'damp',
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
&CELL
cell_dynamics = 'damp-pr' ,
press_conv_thr = 0.1 ,
/
CELL_PARAMETERS cubic
   0.999364983   0.000000228   0.000000624
   0.000000228   0.999363704  -0.000000544
   0.000000232  -0.000000202   0.371528245
ATOMIC_SPECIES
   Ge   72.61000  Ge.pbe-paw_kj.UPF
    H    1.00794  H.pbe-paw_kj.UPF
ATOMIC_POSITIONS angstrom
Ge      12.801794970  12.801763793   1.439416230
Ge      12.877095227  10.747187971   2.816319487
Ge             ……………………………
……………………………………………………………………
……………………………………………………………………
 
K_POINTS
28
   0.0 0.0 0.0 1.0
   0.0 0.0 0.1 1.0
   0.0 0.0 0.2 1.0
   0.0 0.0 0.3 1.0
   0.0 0.0 0.4 1.0
   0.0 0.0 0.5 1.0
   0.0 0.0 0.6 1.0
   0.0 0.0 0.7 1.0
   0.0 0.0 0.8 1.0
   0.0 0.0 0.9 1.0
   0.0 0.0 1.0 1.0
   0.0 0.0 0.0 1.0
   0.0 0.1 0.1 1.0
   0.0 0.2 0.2 1.0
   0.0 0.3 0.3 1.0
   0.0 0.4 0.4 1.0
   0.0 0.5 0.5 1.0
   0.0 0.6 0.6 1.0
   0.0 0.7 0.7 1.0
   0.0 0.8 0.8 1.0
   0.0 0.9 0.9 1.0
   0.0 1.0 1.0 1.0
   0.0 0.0 0.0 1.0
   0.1 0.1 0.1 1.0
   0.2 0.2 0.2 1.0
   0.3 0.3 0.3 1.0
   0.4 0.4 0.4 1.0
   0.5 0.5 0.5 1.0
 
 
Warm regardsSk Mahasin Alam

M. Pharm (JU)
PhD student
School of Chemical and Biomedical Engineering
Nanyang Technological University
Sinpapore


      
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