[QE-users] QE-input file clarification

[Jodan Ebaya]

Good day everyone!

Thank you Dr. Giovanni Cantele and Dr. Nicola Marzari.

And regarding to the trials i've done, i use cutoff ( 60, 80, 90 and 100)
>From relax  to plotting the band structure but still the i get zero band
gap, Below is the latest nscf(bands) input file i have used.

&control
  calculation = 'nscf',
  prefix = 'MgC2',
  outdir = './tmp/',
  pseudo_dir = './pseudo/',
/
&system
  ibrav = 0,
  nat = 3,
  ntyp = 2,
  nbnd = 20,
  ecutwfc = 120,
  ecutrho = 1200,
  input_dft = 'PBE',
  occupations = 'fixed',
/
&electrons
  conv_thr = 1.0d-8,
/
ATOMIC_SPECIES
Mg  24.30500  Mg.pbe-spnl-kjpaw_psl.0.3.0.UPF
C   12.01100  C.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
Mg   0.000000000   0.000000000   0.440789640
C    0.332488607   0.664978213   0.547855180
C    0.667511393   0.335021787   0.547855180

CELL_PARAMETERS {angstrom}
  3.181000   0.000000   0.000000
 -1.590500   2.758000   0.000000
  0.000000   0.000000  20.000000

K_POINTS crystal_b
  4
  0.00000 0.00000 0.00000  40   ! Gamma
  0.50000 0.00000 0.00000  40   ! M
  0.33372 0.33314 0.00000  40   ! K
  0.00000 0.00000 0.00000  0    ! Gamma

Any correction and suggestions are greatly appreciated. Thank you and
Godbless everyone.

Sincerely,

Jordan Lee P. Ebaya
MS-Physics Student
Mindanao State University
Iligan Institute of Technology
Iligan City, Philippines
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