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<p class="MsoNormal">Dear Antonio,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Can you send the output as well to show how the SCF convergence goes?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">A few simple things you could try: <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Turn off symmetry with nosym = .TRUE. I believe this is a requirement for using ESM.<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Test with a gamma centered k-grid. I cannot remember exactly, but it may be necessary to include the gamma point in BZ sampling for ESM to work properly. Someone may correct me here
if I am wrong.<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Reduce the total charge you are testing. A total charge of 1 excess electron is a pretty large surface charge density for your surface primitive cell. Maybe try with tot_charge = -0.1
or smaller magnitude to see if this converges.<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">You could also try changing your smearing to ‘mv’ to use Marzari-Vanderbilt smearing and use a slightly larger broadening, e.g., degauss = 0.01 or degauss = 0.008 to see if this improves
scf convergence.<o:p></o:p></li></ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hope that helps.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal">Stephen Weitzner, PhD<o:p></o:p></p>
<p class="MsoNormal">Postdoctoral Research Scientist<o:p></o:p></p>
<p class="MsoNormal">Quantum Simulations Group<o:p></o:p></p>
<p class="MsoNormal">Lawrence Livermore National Laboratory<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">T : (925) 422-4449<o:p></o:p></p>
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<p class="MsoNormal">E : weitzner1@llnl.gov<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">users <users-bounces@lists.quantum-espresso.org> on behalf of Antonio Crepaldi <antonio.crepaldi.lanza@gmail.com><br>
<b>Reply-To: </b>Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Date: </b>Wednesday, May 13, 2020 at 2:32 PM<br>
<b>To: </b>"users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org><br>
<b>Subject: </b>[QE-users] ESM does not converge<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear All, <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I'm computing a Cu slab with esm_bc='bc3' with total charge = -1. However, whenever the charge is !=0 i cannot converge the scf. Here you can find my input file<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">&CONTROL<br>
calculation = 'scf'<br>
wf_collect = .true.<br>
nstep = 1000<br>
outdir = './Cu_esm3/'<br>
prefix = 'Cu_esm3'<br>
etot_conv_thr = 0.0001<br>
forc_conv_thr = 0.001<br>
pseudo_dir = '/homel/acrepaldi/pseudo'<br>
/<br>
&SYSTEM<br>
ibrav = 4<br>
ecutwfc = 34<br>
ecutrho = 340<br>
occupations = 'smearing'<br>
degauss = 0.002<br>
smearing = 'gaussian'<br>
ntyp = 1<br>
nat = 7<br>
celldm(3) = 11.710490425008139<br>
celldm(1) = 4.841111<br>
assume_isolated='esm', <br>
esm_bc='bc3'<br>
tot_charge = -1<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 200<br>
conv_thr = 1e-08<br>
mixing_mode = 'local-TF'<br>
mixing_beta = 0.2<br>
/<br>
ATOMIC_SPECIES<br>
Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF<o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">ATOMIC_POSITIONS angstrom<br>
Cu 0.0000000000 0.0000000000 -6.2637166039 <br>
Cu 1.2809033158 0.7395306152 -4.1821166321 <br>
Cu 0.0000000013 1.4790602298 -2.0948941353 <br>
Cu 0.0000000000 0.0000000000 0.0009999887 <br>
Cu 1.2809033158 0.7395306152 2.0968941353 <br>
Cu 0.0000000013 1.4790602298 4.1841166096 <br>
Cu 0.0000000000 0.0000000000 6.2657166039 <o:p></o:p></p>
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<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal">K_POINTS automatic<br>
11 11 1 1 1 0<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I do not understand where I am going wrong.<o:p></o:p></p>
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<p class="MsoNormal">Thank you very much for your help.<o:p></o:p></p>
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<p class="MsoNormal">Sincerely<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Antonio Crepaldi-Lanza<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">--<o:p></o:p></p>
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<p class="MsoNormal">Departmente of Physics "Aldo Moro"<o:p></o:p></p>
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<p class="MsoNormal">University of Bari<o:p></o:p></p>
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