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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