Dear Bahadır,
I haven't read the paper, so I don't know all the details, but looking
at your input file I see
a problem which might explain differences (by the way what kind of
differences?)
If you want to apply an electric field I think you should turn on the
dipole correction
otherwise your result will depend on the cell dimension in the
non-periodic direction.
See the paper by Bengtsson
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301
Inputvariable 'dipfield'
This related paper is also nice:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.63.205426
Furthermore, the maximum of the saw needs to be in the vacuum region,
but in your
input it is within the layer. Change emaxpos to something close to 0, or
shift your
coordinates to the origin with respect to z.
Regards
Thomas
On 11/20/2015 12:54 PM, Bahadır salmankurt wrote:
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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--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: [email protected]
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