[QE-users] Question on Applying Sawtooth Electric Field

[Lorenzo Paulatto]

Yes you should.

kind regards
--
Lorenzo Paulatto - Paris
On Jun 22 2021, at 7:46 am, Nam Tran <vnt981 at uowmail.edu.au> wrote:
>
> Dear QE users and experts,
>
> I would like to study the adsorption configuration and electronic structure of graphene on a metallic surface under the influence of an electric field.
>
> I know I can apply an electric field using "tefield = .TRUE.". However, I wonder whether the sawtooth electric field will have effects on the atomic structure ?. Should I perform a "relax" calculation under the electric field or only the "scf" calculation?
>
> Below is my possible input.
>
> I appreciate any help and advice
>
> > &CONTROL
> > calculation = 'relax',
> > restart_mode = 'from_scratch',
> > nstep = 500,
> > etot_conv_thr = 1.d-5,
> > forc_conv_thr = 1.d-4,
> > tefield = .TRUE.
> > dipfield = .TRUE.
> > outdir='./tmp/',
> > prefix='Cu',
> > pseudo_dir='./qe_pseudopotential',
> > /
> >
> > &SYSTEM
> > ibrav = 0,
> > nat = 48,
> > ntyp = 2,
> > ecutwfc = 50.0,
> > ecutrho = 400.0,
> > occupations = 'smearing',
> > smearing = 'gauss',
> > degauss = 0.02,
> > vdw_corr = 'DFT-D3',
> > dftd3_version = 4,
> > nspin = 2,
> > starting_magnetization(1) = 0.5,
> > starting_magnetization(2) = 0.0,
> > eamp = 0.0
> > edir = 3
> > emaxpos = 0.95
> > eopreg = 0.1
> > /
> >
> > &ELECTRONS
> > electron_maxstep = 500,
> > conv_thr = 1.d-6
> > mixing_beta = 0.1,
> > /
> >
> > ATOMIC_SPECIES
> > Ni 58.693 Ni.pbe-n-rrkjus_psl.1.0.0.UPF
> > C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF
> >
> > K_POINTS automatic
> > 7 7 1 0 0 0
> >
> > CELL_PARAMETERS angstrom
> > 5.1119999886 0.0000000000 0.0000000000
> > 2.5559999943 4.4271218542 0.0000000000
> > 0.0000000000 0.0000000000 43.4918518066
> >
> > ATOMIC_POSITIONS crystal
> > Slab at the center of the cell
>
>
>
>
> Best regards
> Nam
>
>
> Nam Tran
> Ph.D. Candidate
> Faculty of Engineering and Information Sciences
> Graduate Research School | Room 111, Building 8
> University of Wollongong NSW 2522 Australia
> Mobile: +61 473 759 364
> LinkedIn (https://www.linkedin.com/in/namphys/)
>
>
>
>
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