<div dir="ltr"><div dir="ltr">Dear Stephen,<div><br></div><div>Thank you very much for your reply!</div><div>I followed your advice, first of all I enlarged the cell and used a larger surface, now containing 97 atoms. The surface was previously optimized. I switched to mv smearing and added nosym=.true. Also in this supercell, I put a smaller charge, tot_charge=-0.1, however I still have issues with the convergence. Is -0.1e still a too large charge? Am I making mistakes in the definitions of the esm boundaries? Should my vacuum by larger? </div><div>Thank you very very much for your kind help.</div><div>Best,</div><div><br></div><div><br></div><div>Antonio </div><div><br></div><div>Here is my new input file:</div><div><br></div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">&CONTROL<br> calculation = 'scf'<br> wf_collect = .true.<br> nstep = 1000<br> outdir = './Cu111_esm3-2/'<br> prefix = 'Cu111_esm3-2'<br> etot_conv_thr = 0.0001<br> forc_conv_thr = 0.001<br> pseudo_dir = '/home/acrepaldi/espresso/pseudo'<br>/<br>&SYSTEM<br> ibrav = 4<br> ecutwfc = 34<br> ecutrho = 340<br> occupations = 'smearing'<br> degauss = 0.008<br> smearing = 'mv'<br> ntyp = 1<br> nat = 97<br> celldm(3) = 1.950331123175841<br> celldm(1) = 24.223144871073202<br> nosym<span class="gmail-Apple-tab-span" style="white-space:pre"> </span> = .true.<br> assume_isolated = 'esm'<br> esm_bc<span class="gmail-Apple-tab-span" style="white-space:pre"> </span> = 'bc3'<br> esm_w<span class="gmail-Apple-tab-span" style="white-space:pre"> </span> = 0.<br> tot_charge = -0.1<br>/<br>&ELECTRONS<br> electron_maxstep = 300<br> conv_thr = 1e-07<br> mixing_mode = 'local-TF'<br> mixing_beta = 0.2<br>/<br>&IONS<br> ion_dynamics = 'bfgs'<br>/<br>ATOMIC_SPECIES<br>Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom<br>Cu -1.2818342300 2.1497983160 1.0547781490 <br>Cu -3.8442137240 6.6662723790 1.0630758690 <br>Cu 2.5636672360 1.4801339690 -3.1076805320 <br>Cu 1.2818306920 3.7003332330 -3.1076765280 <br>Cu -1.2818306920 3.7003332330 -3.1076765280 <br>Cu 0.0000000000 1.4801373470 -3.1076765280 <br>Cu 0.0000000000 2.9602679380 -1.0144549990 <br>Cu 1.2666169930 0.7377261250 -1.0451240320 <br>Cu 3.8501817830 0.7438130020 -1.0436447610 <br>Cu 2.5636672360 2.9602713160 -1.0144509960 <br>Cu -2.5655851960 4.4479831190 1.0498018860 <br>Cu 3.8588489050 2.1922051150 1.0545938280 <br>Cu 1.2633652290 2.1899676840 1.0528870540 <br>Cu 2.5663189350 0.0202638790 1.0158641620 <br>Cu 2.5653016760 1.4904355240 3.0636321780 <br>Cu 1.2770943870 3.7146396400 3.0821051150 <br>Cu -1.2818348940 3.7088583020 3.0822479220 <br>Cu -0.0088064650 1.4869572090 3.0554638820 <br>Cu 0.0000000000 5.9205358760 -3.1076805320 <br>Cu -1.2818365440 8.1407351400 -3.1076765280 <br>Cu -3.8454979280 8.1407351400 -3.1076765280 <br>Cu -2.5636672360 5.9205392540 -3.1076765280 <br>Cu -2.5636672360 7.4006698440 -1.0144549990 <br>Cu -1.2818324410 5.1844660840 -1.0557774440 <br>Cu 1.2767427830 5.1801225050 -1.0582850480 <br>Cu 0.0000000000 7.4006732230 -1.0144509960 <br>Cu -5.1478062290 8.9249388870 1.0216217120 <br>Cu 1.2805461470 6.6662694700 1.0630767200 <br>Cu -1.2818336060 6.6664150870 1.0644507460 <br>Cu 0.0019185370 4.4479813190 1.0498024500 <br>Cu 0.0005047590 5.9332432730 3.1036164550 <br>Cu -1.2818342550 8.1890008560 3.0652690710 <br>Cu -3.8512306950 8.1978653420 3.0445035050 <br>Cu -2.5641760560 5.9332452240 3.1036156660 <br>Cu -2.5636672360 10.3609377820 -3.1076805320 <br>Cu -5.1273344720 10.3609411600 -3.1076765280 <br>Cu -3.8448681170 9.6315170630 -1.0563797510 <br>Cu -1.2818333980 9.6285472640 -1.0577103280 <br>Cu -2.5444021930 8.9347212930 1.0292746800 <br>Cu -2.5357541340 10.4165080270 3.0041044820 <br>Cu -5.1772830140 10.4236538240 2.9761999970 <br>Cu 7.6910017080 1.4801339690 -3.1076805320 <br>Cu 6.4091651640 3.7003332330 -3.1076765280 <br>Cu 3.8455037800 3.7003332330 -3.1076765280 <br>Cu 5.1273344720 1.4801373470 -3.1076765280 <br>Cu 5.1273344720 2.9602679380 -1.0144549990 <br>Cu 6.4044873920 0.7438132460 -1.0436435600 <br>Cu 8.9880520800 0.7377254730 -1.0451263700 <br>Cu 7.6910017080 2.9602713160 -1.0144509960 <br>Cu 2.5603685030 4.4523511870 1.0525696100 <br>Cu 8.9913045490 2.1899702020 1.0528855930 <br>Cu 6.3958215410 2.1922077160 1.0545931890 <br>Cu 7.6883519180 0.0202657140 1.0158636110 <br>Cu 7.6893702940 1.4904378490 3.0636316320 <br>Cu 6.4033191720 3.7120861010 3.0850108250 <br>Cu 3.8513522660 3.7120846290 3.0850115150 <br>Cu 5.1273373790 1.4772849070 3.0563121120 <br>Cu 5.1273344720 5.9205358760 -3.1076805320 <br>Cu 3.8454979280 8.1407351400 -3.1076765280 <br>Cu 1.2818365440 8.1407351400 -3.1076765280 <br>Cu 2.5636672360 5.9205392540 -3.1076765280 <br>Cu 2.5636672360 7.4006698440 -1.0144549990 <br>Cu 3.8498642830 5.1866496100 -1.0567939310 <br>Cu 6.4048030870 5.1866492430 -1.0567939980 <br>Cu 5.1273344720 7.4006732230 -1.0144509960 <br>Cu -0.0192656820 8.9347228430 1.0292761050 <br>Cu 6.4080234170 6.6765545540 1.0630822040 <br>Cu 3.8466441260 6.6765520490 1.0630829880 <br>Cu 5.1273335560 4.4670125970 1.0523260110 <br>Cu 5.1273353760 5.9460399870 3.1080805320 <br>Cu 3.8580579070 8.2083647870 3.0476764990 <br>Cu 1.2875621630 8.1978613380 3.0445032770 <br>Cu 2.5709254930 5.9454036270 3.0987941090 <br>Cu 2.5636672360 10.3609377820 -3.1076805320 <br>Cu 0.0000000000 10.3609411600 -3.1076765280 <br>Cu 1.2812016110 9.6315170500 -1.0563791130 <br>Cu 3.8483376630 9.6299567910 -1.0592201500 <br>Cu 2.5841386670 8.9249374210 1.0216228570 <br>Cu 2.6136159500 10.4236538050 2.9761992030 <br>Cu -0.0279066730 10.4165076160 3.0041058400 <br>Cu 8.9728382520 3.7003332330 -3.1076765280 <br>Cu 10.2546689440 1.4801373470 -3.1076765280 <br>Cu 10.2546689440 2.9602679380 -1.0144549990 <br>Cu 11.5365023630 0.7336459830 -1.0201061690 <br>Cu 7.6942997150 4.4523548570 1.0525689910 <br>Cu 8.9775735990 3.7146428070 3.0821035110 <br>Cu 10.2634740740 1.4869594230 3.0554647610 <br>Cu 6.4091710160 8.1407351400 -3.1076765280 <br>Cu 7.6910017080 5.9205392540 -3.1076765280 <br>Cu 7.6910017080 7.4006698440 -1.0144549990 <br>Cu 8.9779254570 5.1801211170 -1.0582847160 <br>Cu 5.1273335610 8.9666049570 1.0092451640 <br>Cu 6.3966098150 8.2083675790 3.0476761790 <br>Cu 7.6837424670 5.9454075110 3.0987926950 <br>Cu 5.1273344720 10.3609411600 -3.1076765280 <br>Cu 6.4063295900 9.6299568960 -1.0592192710 <br>Cu 5.1273331280 10.4579383470 2.9253526320 </blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"> </blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">K_POINTS gamma</blockquote></div><div><br></div><div><br></div><div>--</div><div>PhD candidate</div><div>Department of Physics "Aldo Moro"</div><div>University of Bari</div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 13 mag 2020 alle ore 20:56 Weitzner, Stephen Eric <<a href="mailto:weitzner1@llnl.gov">weitzner1@llnl.gov</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
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<div class="gmail-m_4845998137797427102WordSection1">
<p class="MsoNormal">Dear Antonio,<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Can you send the output as well to show how the SCF convergence goes?<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">A few simple things you could try: <u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="gmail-m_4845998137797427102MsoListParagraph" style="margin-left:0in">Turn off symmetry with nosym = .TRUE. I believe this is a requirement for using ESM.<u></u><u></u></li><li class="gmail-m_4845998137797427102MsoListParagraph" style="margin-left:0in">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.<u></u><u></u></li><li class="gmail-m_4845998137797427102MsoListParagraph" style="margin-left:0in">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.<u></u><u></u></li><li class="gmail-m_4845998137797427102MsoListParagraph" style="margin-left:0in">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.<u></u><u></u></li></ol>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Hope that helps.<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">-- <u></u><u></u></p>
<div>
<p class="MsoNormal">Stephen Weitzner, PhD<u></u><u></u></p>
<p class="MsoNormal">Postdoctoral Research Scientist<u></u><u></u></p>
<p class="MsoNormal">Quantum Simulations Group<u></u><u></u></p>
<p class="MsoNormal">Lawrence Livermore National Laboratory<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">T : (925) 422-4449<u></u><u></u></p>
</div>
<p class="MsoNormal">E : <a href="mailto:weitzner1@llnl.gov" target="_blank">weitzner1@llnl.gov</a><u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"><b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black">users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Antonio Crepaldi <<a href="mailto:antonio.crepaldi.lanza@gmail.com" target="_blank">antonio.crepaldi.lanza@gmail.com</a>><br>
<b>Reply-To: </b>Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Date: </b>Wednesday, May 13, 2020 at 2:32 PM<br>
<b>To: </b>"<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>" <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject: </b>[QE-users] ESM does not converge<u></u><u></u></span></p>
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<div>
<p class="MsoNormal"><u></u> <u></u></p>
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<div>
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<div>
<p class="MsoNormal">Dear All, <u></u><u></u></p>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<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<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<blockquote style="border-style:none none none solid;border-left-width:1pt;border-left-color:rgb(204,204,204);padding:0in 0in 0in 6pt;margin-left:4.8pt;margin-right:0in">
<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<u></u><u></u></p>
</blockquote>
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<p class="MsoNormal"> <u></u><u></u></p>
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<blockquote style="border-style:none none none solid;border-left-width:1pt;border-left-color:rgb(204,204,204);padding:0in 0in 0in 6pt;margin-left:4.8pt;margin-right:0in">
<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 <u></u><u></u></p>
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<p class="MsoNormal"> <u></u><u></u></p>
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<blockquote style="border-style:none none none solid;border-left-width:1pt;border-left-color:rgb(204,204,204);padding:0in 0in 0in 6pt;margin-left:4.8pt;margin-right:0in">
<p class="MsoNormal">K_POINTS automatic<br>
11 11 1 1 1 0<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<div>
<p class="MsoNormal">I do not understand where I am going wrong.<u></u><u></u></p>
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<div>
<p class="MsoNormal">Thank you very much for your help.<u></u><u></u></p>
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<div>
<p class="MsoNormal">Sincerely<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<div>
<p class="MsoNormal">Antonio Crepaldi-Lanza<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">--<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">Departmente of Physics "Aldo Moro"<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">University of Bari<u></u><u></u></p>
</div>
</div>
</div>
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