<div dir="ltr">Because the potential step should be as far as possible from the atoms I would fix emaxpos as follows: you positions, along edir=3, range (in crystal units)<div>from ~0.3 to ~0.6, spanning a ~0.3 interval. That means that the vacuum is ~0.7, the potential step should be in the middle of it, even approximately. So emaxpos = 0.6 + 0.35 = 0.95 (in this way the potential step will have the same distance from both sides of the slab).</div><div>Another issue that can give you wrong results is that the potential step should take place in a region with size << axis size along edir=3. So, I would use foe eopreg a value ten times smaller than yours. Finally, eamp=0 (you do not need a superimpose external field), even though the value you use shouldn't be the source of problems.</div><div>Try to make these changes and see if it works.</div><div><br></div><div>By the way, I understand that your input is just for testing purposes. If not, beware: you're using only one atomic species and two atoms among those listed in the file.</div><div><br></div><div>Giovanni<br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0)">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204)" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 16 ott 2024 alle ore 10:54 宋克楠 <<a href="mailto:songkn@bgi-graphene.com">songkn@bgi-graphene.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun"><div style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;clear:both"><span>Dear All,<br></span><div style="clear:both"><br></div><div style="clear:both">I am doing the dipole correction to my slab system, where the dipole is added along the z axis.<br></div><div style="clear:both"><br></div><div style="clear:both">This is my input file in the SCF calculation step.<br></div><div style="clear:both">&CONTROL<br></div><div style="clear:both"> title = 'Graphene_SiO2',<br></div><div style="clear:both"> calculation = 'scf',<br></div><div style="clear:both"> restart_mode = 'from_scratch',<br></div><div style="clear:both"> tefield = .true.,<br></div><div style="clear:both"> dipfield = .true.,<br></div><div style="clear:both"> pseudo_dir = './'<br></div><div style="clear:both">/<br></div><div style="clear:both">&SYSTEM<br></div><div style="clear:both"> ibrav = 0,<br></div><div style="clear:both"> nat = 2,<br></div><div style="clear:both"> ntyp = 1,<br></div><div style="clear:both"> ecutwfc = 50,<br></div><div style="clear:both"> ecutrho = 200,<br></div><div style="clear:both"> nosym = .true.,<br></div><div style="clear:both"> noinv = .true.,<br></div><div style="clear:both"> noncolin =.true.,<br></div><div style="clear:both"> lspinorb=.true.,<br></div><div style="clear:both"> edir = 3,<br></div><div style="clear:both"> eopreg = 0.2,<br></div><div style="clear:both"> emaxpos = 0.8,<br></div><div style="clear:both"> eamp = 0.001,<br></div><div style="clear:both"> nbnd = 50,<br></div><div style="clear:both"> occupations = 'smearing',<br></div><div style="clear:both"> degauss = 1d-9,<br></div><div style="clear:both"> vdw_corr = DFT-D3,<br></div><div style="clear:both"> smearing = 'gaussian'<br></div><div style="clear:both">/<br></div><div style="clear:both">&ELECTRONS<br></div><div style="clear:both"> electron_maxstep = 100,<br></div><div style="clear:both"> conv_thr = 1.0d-9,<br></div><div style="clear:both"> mixing_mode = 'plain',<br></div><div style="clear:both"> mixing_beta = 0.8d0,<br></div><div style="clear:both"> diagonalization = 'david'<br></div><div style="clear:both">/<br></div><div style="clear:both">&IONS<br></div><div style="clear:both"> ion_positions = 'from_input'<br></div><div style="clear:both">/<br></div><div style="clear:both">&CELL<br></div><div style="clear:both"> cell_dynamics = 'none'<br></div><div style="clear:both">/<br></div><div style="clear:both">ATOMIC_SPECIES<br></div><div style="clear:both"> Si 14.0 Si_ONCV_PBE_fr.upf<br></div><div style="clear:both"> O 8.0 O_ONCV_PBE_fr.upf<br></div><div style="clear:both"> C 12.0 C_ONCV_PBE_fr.upf<br></div><div style="clear:both">CELL_PARAMETERS (angstrom)<br></div><div style="clear:both"> 4.9130001068 0.0000000000 0.0000000000<br></div><div style="clear:both"> -2.4565000534 4.2547829013 0.0000000000<br></div><div style="clear:both"> 0.0000000000 0.0000000000 27.7607002258<br></div><div style="clear:both">ATOMIC_POSITIONS (crystal)<br></div><div style="clear:both">Si 0.52990000 0.52990000 0.48013653<br></div><div style="clear:both">Si 0.00000000 0.47010000 0.41523428<br></div><div style="clear:both">Si 0.47010000 0.00000000 0.35033203<br></div><div style="clear:both">O 0.85400000 0.58640000 0.45692101<br></div><div style="clear:both">O 0.26760000 0.41360000 0.43844982<br></div><div style="clear:both">O 0.14600000 0.73240000 0.37354756<br></div><div style="clear:both">O 0.73240000 0.14600000 0.39201875<br></div><div style="clear:both">O 0.58640000 0.85400000 0.30864531<br></div><div style="clear:both">O 0.41360000 0.26760000 0.32711649<br></div><div style="clear:both">C 0.52990000 0.02990000 0.58820290<br></div><div style="clear:both">C 0.69656667 0.36323333 0.58820290<br></div><div style="clear:both">C 0.52990000 0.52990000 0.58820290<br></div><div style="clear:both">C 0.69656667 0.86323333 0.58820290<br></div><div style="clear:both">C 0.02990000 0.02990000 0.58820290<br></div><div style="clear:both">C 0.19656667 0.36323333 0.58820290<br></div><div style="clear:both">C 0.02990000 0.52990000 0.58820290<br></div><div style="clear:both">C 0.19656667 0.86323333 0.58820290<br></div><div style="clear:both">K_POINTS automatic<br></div><div style="clear:both">15 15 1 1 1 1<br></div><div style="clear:both"><br></div><div style="clear:both">This is my input file in the pp.x calculation step.<br></div><div style="clear:both">&INPUTPP<br></div><div style="clear:both">prefix = 'pwscf',<br></div><div style="clear:both">outdir = './',<br></div><div style="clear:both">plot_num = 11,<br></div><div style="clear:both">/<br></div><div style="clear:both">&PLOT<br></div><div style="clear:both">fileout = 'dipole.dat',<br></div><div style="clear:both">/<br></div><div style="clear:both"><br></div><div style="clear:both">This is my input file in the average.x calculation step.<br></div><div style="clear:both">1<br></div><div style="clear:both">tmp.pp<br></div><div style="clear:both">1.0<br></div><div style="clear:both">3000<br></div><div style="clear:both">3<br></div><div style="clear:both">3.0<br></div><div style="clear:both"><br></div><div style="clear:both">Then I obtain the avg.dat file. When I plot the dipole, I see no correction to the system at all.<br></div><div style="clear:both"><img height="737" src="cid:ii_192a9876c7ad9e1ab021" width="1179" style="vertical-align: bottom;"></div><div style="clear:both">Would anyone please give me some suggestions on how to apply the correct the dipole to the system?<br></div><div style="clear:both"><br></div><span>Thank you in advance.</span></div></div></div>_______________________________________________<br>
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