Yes you should. kind regards -- Lorenzo Paulatto - Paris On Jun 22 2021, at 7:46 am, Nam Tran <[email protected]> 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/) > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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