[QE-users] Question on Applying Sawtooth Electric Field

[Nam Tran]

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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