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<p style="margin-top:0;margin-bottom:0">Hi Francesco,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Thank you. Running relax instead of vc-relax resolved the issue for relaxation.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Best,</p>
<p style="margin-top:0;margin-bottom:0">Lance Kavalsky</p>
<p style="margin-top:0;margin-bottom:0">University of Toronto</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Francesco Nattino <francesco.nattino@epfl.ch><br>
<b>Sent:</b> Monday, November 5, 2018 1:13:33 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] [EXT] Environ Bands Not Converging</font>
<div> </div>
</div>
<div style="background-color:#FFFFFF">
<p>Dear Lance,</p>
<p><br>
</p>
<p> the problem might arise from the fact that you are performing a vc-relax calculation. Note that solvation contributions to the stress are not implemented, so Environ is not expected to run with variable cells. You may try to relax the system at constant
volume (calculation = relax).<br>
</p>
<p><br>
</p>
<p>Francesco Nattino</p>
<p>EPFL<br>
</p>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 11/3/18 21:13, Lance Kavalsky wrote:<br>
</div>
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<p style="margin-top:0; margin-bottom:0">Dear Professor <span>Andreussi,</span></p>
<p style="margin-top:0; margin-bottom:0"><span><br>
</span></p>
<p style="margin-top:0; margin-bottom:0"><span>Thank you so much for your detailed response! I changed continuum interface to using the soft sphere approach and it appears to have resolved the scf convergence issue.</span></p>
<p style="margin-top:0; margin-bottom:0"><span><br>
</span></p>
<p style="margin-top:0; margin-bottom:0"><span>It was able to complete a full scf cycle on the initial structure, but before starting the second cycle it crashes now giving an error of:</span></p>
<p style="margin-top:0; margin-bottom:0"><span><br>
</span></p>
<p style="margin-top:0; margin-bottom:0"><span></span></p>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 5 from update_environ_charges : error # 1 Inconsistent integral of total charge %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div>Interestingly, setting <span>env_static_permittivity=1.0 in environ.in and removing <span id="x_ms-rterangepaste-start"></span><span>assume_isolated = 'slabz' </span><span id="x_ms-rterangepaste-end"></span>did not reproduce this error, and the calculation
was able to completely finish. I also noticed in the output file just before the crash, it has the line "<span>extrapolated charge 131.09828, renormalised to 131.00000" and I'm wondering if this may be related. I would very much appreciate any additional
suggestions to address this new error.</span></span></div>
<div><br>
</div>
Best,
<p style="margin-top:0; margin-bottom:0"><span>Lance Kavalsky</span></p>
<p style="margin-top:0; margin-bottom:0"><span>University of Toronto</span></p>
<br>
<br>
<div style="color:rgb(0,0,0)">
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users
<a class="x_moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org">
<users-bounces@lists.quantum-espresso.org></a> on behalf of Andreussi, Oliviero <a class="x_moz-txt-link-rfc2396E" href="mailto:Oliviero.Andreussi@unt.edu">
<Oliviero.Andreussi@unt.edu></a><br>
<b>Sent:</b> Thursday, November 1, 2018 6:46 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] [EXT] Environ Bands Not Converging</font>
<div> </div>
</div>
<div class="" style="word-wrap:break-word; line-break:after-white-space">Hi,
<div class=""><br class="">
</div>
<div class="">Thanks for reporting the problem. I am not sure of its source, but the defaults of Environ should be good enough for simple systems like yours and if you tested different numerical parameters without success this would suggest me that there is
a physical reason why the calculation is not converging. My main guess is that the problem resides with the lithium ion. Have you tested the calculation without lithium? Have you tried the calculation with lithium and without the solvent? What pseudo potential
are you using for lithium (does the lithium ion have just one valence electron or does it also have its core electrons)?</div>
<div class=""><br class="">
</div>
<div class="">If lithium has only its valence electron and loses it to the substrate, this is probably going to be a problem for SCCS. In SCCS the continuum boundary is defined on the electronic density, so it means that the continuum goes on top of the lithium
ion. To avoid this you could either use full potential for lithium or use an alternative approach for the continuum interface, namely the soft-sphere solvation approach (Fisicaro et al. JCTC 2017). To use the latter you can just specify solvent_mode = ‘ionic’.
In this case, you may want to check that the soft-sphere radius for lithium is reasonable. </div>
<div class=""><br class="">
</div>
<div class="">Hope this helps.</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">
<div dir="auto" class="" style="color:rgb(0,0,0); letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; word-wrap:break-word; line-break:after-white-space">
<div dir="auto" class="" style="word-wrap:break-word; line-break:after-white-space">
<div style="color:rgb(0,0,0); font-family:Helvetica; font-size:12px; font-style:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
Oliviero Andreussi<br class="">
--<br class="">
Assistant Professor<br class="">
Department of Physics<br class="">
University of North Texas<br class="">
<a href="mailto:oliviero.andreussi@unt.edu" class="x_OWAAutoLink" id="LPlnk973128">Email: oliviero.andreussi@unt.edu</a> </div>
<div style="color:rgb(0,0,0); font-family:Helvetica; font-size:12px; font-style:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
Phone: +1-(940)-369-5316<br class="">
Skype: olivieroandreussi<br class="">
Web: <a href="https://sites.google.com/site/olivieroandreussi" class="x_OWAAutoLink" id="LPlnk245867">https://sites.google.com/site/olivieroandreussi</a></div>
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</div>
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Nov 1, 2018, at 5:28 PM, Lance Kavalsky <<a href="mailto:lance.kavalsky@mail.utoronto.ca" class="x_OWAAutoLink" id="LPlnk799802">lance.kavalsky@mail.utoronto.ca</a>> wrote:</div>
<br class="x_x_Apple-interchange-newline">
<div class="">
<div id="x_x_divtagdefaultwrapper" dir="ltr" class="" style="">
<div class="" style="margin-top:0px; margin-bottom:0px">Hello all,</div>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="" style="margin-top:0px; margin-bottom:0px">I am currently trying to use Environ and am experiencing difficulty. When running vc-relax I am receiving the error "bands not converged". This is despite changing the environ_thr, tol, solvent_mode, conv_thr,
diagonalization, and mixing_mode. I have yet to see it complete a single full scf cycle, and watching the estimated scf accuracy it will periodically explode hitting values as large as 1700 Ry before finally giving the error message.</div>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="" style="margin-top:0px; margin-bottom:0px">Any additional suggestions would be very much appreciated. Both the pw.x and environ.in files have been pasted below. I am using QE 6.2.1 and Environ 1.0.</div>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="" style="margin-top:0px; margin-bottom:0px">Thanks,</div>
<div class="" style="margin-top:0px; margin-bottom:0px">Lance Kavalsky</div>
<div class="" style="margin-top:0px; margin-bottom:0px">University of Toronto</div>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="">&control</div>
<div class=""> disk_io='high'</div>
<div class=""> tprnfor = .TRUE.</div>
<div class=""> restart_mode = 'from_scratch',</div>
<div class=""> prefix = 'all',</div>
<div class=""> calculation ='vc-relax',</div>
<div class=""> outdir = './all',</div>
<div class=""> Pseudo_dir = '~/qe_pseudo'</div>
<div class=""> nstep = 1000000</div>
<div class=""><br class="">
</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">&system</div>
<div class=""> assume_isolated = 'slabz'</div>
<div class=""> ibrav=0,</div>
<div class=""> nat=33,</div>
<div class=""> nbnd=120</div>
<div class=""> nosym= .TRUE</div>
<div class=""> ntyp=2,</div>
<div class=""> ecutwfc=60,</div>
<div class=""> degauss=0.02,</div>
<div class=""> occupations='smearing'</div>
<div class=""> smearing='mp'</div>
<div class=""> vdw_corr='grimme-d2',</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class=""> &electrons</div>
<div class=""> mixing_mode='local-TF',</div>
<div class=""> mixing_beta=0.2,</div>
<div class=""> electron_maxstep=200,</div>
<div class=""> conv_thr = 1.D-5</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">&ions</div>
<div class=""><br class="">
</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">&cell</div>
<div class=""><br class="">
</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">CELL_PARAMETERS</div>
<div class=""><br class="">
</div>
<div class=""> 18.638982356 0.000000000 0.000000000</div>
<div class=""> -9.319491169 16.141832210 0.000000000</div>
<div class=""> 0.000000000 0.000000000 43.442244346</div>
<div class=""><br class="">
</div>
<div class="">ATOMIC_SPECIES</div>
<div class=""><br class="">
</div>
<div class="">C 12.0107 C.pbe-n-kjpaw_psl.0.1.UPF</div>
<div class="">Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF</div>
<div class=""><br class="">
</div>
<div class="">ATOMIC_POSITIONS angstrom</div>
<div class=""><br class="">
</div>
<div class="">Li 2.465903098 2.847312956 7.998767559</div>
<div class="">C -0.001222067 -0.002150713 5.748168621</div>
<div class="">C -0.006894107 1.419668805 5.748711907</div>
<div class="">C -1.235385692 2.135486140 5.748168054</div>
<div class="">C -1.235385692 3.559103273 5.748168054</div>
<div class="">C -2.465827629 4.271813207 5.747820607</div>
<div class="">C -2.465827488 5.694593503 5.747451858</div>
<div class="">C -3.697991730 6.405978452 5.747822309</div>
<div class="">C -3.699995777 7.827928911 5.748170451</div>
<div class="">C 2.465832575 -0.007964030 5.748711231</div>
<div class="">C 2.465830973 1.415317747 5.733405805</div>
<div class="">C 1.225702627 2.131306376 5.733413904</div>
<div class="">C 1.225702627 3.563283037 5.733413904</div>
<div class="">C -0.006894107 4.274920608 5.748711907</div>
<div class="">C -0.001222067 5.696740126 5.748168621</div>
<div class="">C -1.233668925 6.405976111 5.747821630</div>
<div class="">C -1.231667255 7.827928014 5.748169206</div>
<div class="">C 4.932884056 -0.002150957 5.748168156</div>
<div class="">C 4.938555745 1.419665120 5.748705064</div>
<div class="">C 3.705961632 2.131305141 5.733395741</div>
<div class="">C 3.705961632 3.563284272 5.733395741</div>
<div class="">C 2.465830973 4.279271666 5.733405805</div>
<div class="">C 2.465832575 5.702553443 5.748711231</div>
<div class="">C 1.231662375 6.408544130 5.748170451</div>
<div class="">C 1.233666422 7.830494589 5.747822309</div>
<div class="">C 7.397488816 -0.000004090 5.747451858</div>
<div class="">C 7.397488675 1.422776206 5.747820607</div>
<div class="">C 6.167048845 2.135488891 5.748165854</div>
<div class="">C 6.167048845 3.559100522 5.748165854</div>
<div class="">C 4.938555745 4.274924293 5.748705064</div>
<div class="">C 4.932884056 5.696740370 5.748168156</div>
<div class="">C 3.699990897 6.408545027 5.748169206</div>
<div class="">C 3.697989227 7.830496930 5.747821630</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">K_POINTS automatic</div>
<div class="">4 4 1 0 0 0</div>
<div class=""><br class="">
</div>
<br class="">
<div class="" style="margin-top:0px; margin-bottom:0px">environ.in</div>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="">&ENVIRON</div>
<div class="">environ_type='input',</div>
<div class="">env_static_permittivity=7.58</div>
<div class="">environ_thr=5.0</div>
<div class="">/</div>
<div class=""> &BOUNDARY</div>
<div class="">solvent_mode='full'</div>
<div class="">/</div>
<div class=""> &ELECTROSTATIC</div>
<div class=""> pbc_correction = 'parabolic'</div>
<div class=""> pbc_dim = 2</div>
<div class=""> pbc_axis = 3</div>
<div class=""> tol = 1.D-13</div>
<div class=""> /</div>
<div class=""><br class="">
</div>
<br class="">
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
</div>
<div class="" style="margin-top:0px; margin-bottom:0px"><br class="">
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<span class="" style="font-family:Helvetica; font-size:12px; font-style:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; float:none; display:inline!important">_______________________________________________</span><br class="" style="font-family:Helvetica; font-size:12px; font-style:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
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