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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