[Pw_forum] electric field effect on monolayer

[Sohail Ahmad]

Dear All,I wish to study effect of perpendicular electric field on band gap but i dont see any change in the value of band gap/band diagramCan anybody comment on my input file  if it is correct specially lelefield, gdir, efield_cart, occupations? 
 &control  calculation = 'relax',
  restart_mode = 'from_scratch',
  prefix = 'ZrS',
  pseudo_dir = '/home/sohail/pseudo',
  outdir = './OUT',
  lelfield =.true.,
  gdir = 3,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
 /
 &system
  ibrav = 4, a = 3.75, b = 3.75, c = 15.0,
  nat = 3, ntyp = 2,
  ecutwfc = 75,
  ecutrho = 300,
  nbnd = 20,
  nosym = .true.,
  occupations = 'fixed',
  /
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.001d0,
 /
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Zr  91.22  Zr.pbe-mt_fhi.UPF
S   32.06  S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {Angstrom}
Zr  0.000000000  0.000000000  0.000000000
S  -0.000000018  2.113679346  1.383970000
S   1.830500018  1.056839657 -1.383970000
K_POINTS AUTOMATIC
16 16 1 0 0 0--------------------------------------------------------------------- 

Dr. Sohail AhmadAssistant ProfessorDepartment of PhysicsFaculty of Science, P. O. Box - 9004King Khalid UniversityAbha, Saudi Arabia Contact:   +966 (0) 556776986 (M)
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