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<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="moz-cite-prefix">On 11/3/18 21:13, Lance Kavalsky wrote:<br>
</div>
<blockquote type="cite"
cite="mid:YTXPR0101MB2285DAA31ADEDF8C8FAE5C11ACC80@YTXPR0101MB2285.CANPRD01.PROD.OUTLOOK.COM">
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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="ms-rterangepaste-start"></span><span>assume_isolated
= 'slabz' </span><span id="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)">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b>
users <a class="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="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);
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<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="OWAAutoLink" id="LPlnk973128"
previewremoved="true" moz-do-not-send="true">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="OWAAutoLink" id="LPlnk245867"
previewremoved="true" moz-do-not-send="true">https://sites.google.com/site/olivieroandreussi</a></div>
</div>
</div>
</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="OWAAutoLink" id="LPlnk799802"
previewremoved="true" moz-do-not-send="true">lance.kavalsky@mail.utoronto.ca</a>>
wrote:</div>
<br class="x_Apple-interchange-newline">
<div class="">
<div id="x_divtagdefaultwrapper" dir="ltr" class=""
style="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; font-size:12pt;
font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple
Color Emoji","Segoe UI
Emoji",NotoColorEmoji,"Segoe UI
Symbol","Android
Emoji",EmojiSymbols">
<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="">
</div>
</div>
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