[Pw_forum] Applying a perpendicular Electric Field

[Bahadır salmankurt]

Dear All,

I want to apply E field to the slab.

 I have correctly obtained the band structure without E field same as they
did (page - 3)
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.085423 . But The
problem occur when I apply E field. For example, They obtained the band
structure with nearly 0.5 eV band gap under 5.4 V/nm(  eamp = 0.0105, I
guess)(page-8). But I  got  the results in both band structure and band
gap, differently. I think I made a mistake. what is the mistate I did?
Actually, I really dont know how to apply e field correctly.


Input parameter are given below.

Thanks for advice

***
&control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='As',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir ='/home/hakan/tubitak/espresso-5.2.0/pseudo/',
    outdir='/home/hakan/tubitak/As/efield/out/',
!           etot_conv_thr = 1.0E-4,
!           forc_conv_thr = 1.0D-3,
     wf_collect=.true.,
!     verbosity='high',
 tefield=.true.,
 /
&system
nbnd=10,
    ibrav=0,celldm(1)=1.8897,
    nat= 2, ntyp=1,
    ecutwfc =30.0,
    ecutrho=120,
  emaxpos=0.50,
  eopreg=0.10,
  edir = 3,
  eamp = 0.0105,
   /
 &electrons
    conv_thr =  1.0d-10,
    mixing_beta = 0.3,
    electron_maxstep=1000,
    mixing_mode='local-TF',
 /
!&ions
!ion_dynamics='bfgs'
!/
!&cell
!cell_dofree='2Dxy'
!/
CELL_PARAMETERS
3.598204297   0.000000000   0.000000000
1.799099198   3.116138270   0.000000000
0.000000000   0.000000000  18.0000
ATOMIC_SPECIES
As 74.921595 As.pbe-n-van.UPF
ATOMIC_POSITIONS {crystal}
As       0.333333326   0.333333330   0.558616161
As       0.666666674   0.666666670   0.481383839
K_POINTS {automatic}
31 31 1 0 0 0

-- 

Bahadır SALMANKURT
PhD student
Sakarya University, TURKEY
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