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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 style="color:rgb(0,0,0); font-family:Helvetica;
                      font-size:12px; font-style:normal;
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                      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>
                    <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;
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                      text-align:start; text-indent:0px;
                      text-transform:none; white-space:normal;
                      word-spacing:0px; text-decoration:none">
                    <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">users
                      mailing list</span><br class=""
                      style="font-family:Helvetica; font-size:12px;
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                      letter-spacing:normal; text-align:start;
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                      text-decoration:none">
                    <a href="mailto:users@lists.quantum-espresso.org"
                      class="OWAAutoLink" id="LPlnk393965"
                      style="font-family:Helvetica; font-size:12px;
                      font-style:normal; font-weight:normal;
                      letter-spacing:normal; orphans:auto;
                      text-align:start; text-indent:0px;
                      text-transform:none; white-space:normal;
                      widows:auto; word-spacing:0px"
                      previewremoved="true" moz-do-not-send="true">users@lists.quantum-espresso.org</a><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">
                    <a
href="https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&amp;data=02%7C01%7Coliviero.andreussi%40unt.edu%7Cf72fbeaa20b14de78d3508d640496841%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636767081366404963&amp;sdata=Baje%2B2x4jfbGUspCi5JC6M3UwnInEq%2FBEbRtxEuKFwM%3D&amp;reserved=0"
                      class="OWAAutoLink" id="LPlnk43940"
                      style="font-family:Helvetica; font-size:12px;
                      font-style:normal; font-weight:normal;
                      letter-spacing:normal; orphans:auto;
                      text-align:start; text-indent:0px;
                      text-transform:none; white-space:normal;
                      widows:auto; word-spacing:0px"
                      previewremoved="true" moz-do-not-send="true">https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&amp;data=02%7C01%7Coliviero.andreussi%40unt.edu%7Cf72fbeaa20b14de78d3508d640496841%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C636767081366404963&amp;sdata=Baje%2B2x4jfbGUspCi5JC6M3UwnInEq%2FBEbRtxEuKFwM%3D&amp;reserved=0</a></div>
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      <pre class="moz-quote-pre" wrap="">_______________________________________________
users mailing list
<a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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