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<span style="margin:0px;font-size:12pt;color:black;background-color:rgb(255, 255, 255)">Dear QE users and experts,</span></div>
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I would like to study the adsorption configuration and electronic structure of graphene on a metallic surface under the influence of an electric field.</div>
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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?</div>
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Below is my possible input.</div>
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<span style="font-family:Calibri, Helvetica, sans-serif, serif, EmojiFont;background-color:rgb(255, 255, 255);display:inline !important">I appreciate any help and advice</span><span style="margin:0px"></span></div>
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<blockquote style="margin-top:0;margin-bottom:0">&CONTROL
<div>calculation = 'relax',</div>
<div>restart_mode = 'from_scratch',</div>
<div>nstep = 500,</div>
<div>etot_conv_thr = 1.d-5,</div>
<div>forc_conv_thr = 1.d-4,</div>
<div>tefield = .TRUE.</div>
<div>dipfield = .TRUE.</div>
<div>outdir='./tmp/',</div>
<div>prefix='Cu',</div>
<div>pseudo_dir='./qe_pseudopotential',</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div>ibrav = 0,</div>
<div>nat = 48,</div>
<div>ntyp = 2,</div>
<div>ecutwfc = 50.0,</div>
<div>ecutrho = 400.0,</div>
<div>occupations = 'smearing',</div>
<div>smearing = 'gauss',</div>
<div>degauss = 0.02,</div>
<div>vdw_corr = 'DFT-D3',</div>
<div>dftd3_version = 4,</div>
<div>nspin = 2,</div>
<div>starting_magnetization(1) = 0.5,</div>
<div>starting_magnetization(2) = 0.0,</div>
<div>eamp = 0.0</div>
<div>edir = 3</div>
<div>emaxpos = 0.95</div>
<div>eopreg = 0.1</div>
<div>/</div>
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<div>&ELECTRONS</div>
<div>electron_maxstep = 500,</div>
<div>conv_thr = 1.d-6</div>
<div>mixing_beta = 0.1,</div>
<div>/</div>
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<div>ATOMIC_SPECIES</div>
<div></div>
Ni 58.693 Ni.pbe-n-rrkjus_psl.1.0.0.UPF<br>
C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF
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<div>K_POINTS automatic</div>
<div>7 7 1 0 0 0</div>
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<div>CELL_PARAMETERS angstrom</div>
<div>5.1119999886 0.0000000000 0.0000000000</div>
<div>2.5559999943 4.4271218542 0.0000000000</div>
<div>0.0000000000 0.0000000000 43.4918518066</div>
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<div>ATOMIC_POSITIONS crystal</div>
Slab at the center of the cell</blockquote>
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Best regards</div>
<span style="margin:0px;font-size:12pt;color:black;background-color:rgb(255, 255, 255)">Nam</span><br>
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<b><span style="margin:0px; font-size:12pt; color:rgb(31,73,125)">Nam Tran</span></b></p>
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<span style="font-size:12pt"></span><span style="margin:0px; font-size:12pt; color:rgb(31,73,125)">Graduate Research School | Room 111, Building 8</span></p>
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<span style="font-size:12pt"></span><span style="margin:0px; font-size:12pt; color:rgb(31,73,125)">University of Wollongong NSW 2522 Australia</span></p>
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