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    <p><font face="Times New Roman">I would suggest referring to
        previous advice given in the mailings list.</font></p>
    <p><font face="Times New Roman">For example, there are different
        ways in which core leakage might need to be addressed:</font></p>
    <p><font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19495.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19495.html</a><br>
      </font></p>
    <p><font face="Times New Roman">You might try swapping the RMT of O
        and P atoms:<br>
      </font></p>
    <p><font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html</a></font></p>
    <font face="Times New Roman">Li 1.56</font><br>
    <font face="Times New Roman">Ni 2.05</font><br>
    <font face="Times New Roman">P 1.36</font><br>
    <font face="Times New Roman">O 1.52</font><br>
    <font face="Times New Roman">F 1.88<br>
    </font>
    <p><font face="Times New Roman">Since your RMT of Li, Ni, P, O, and
        F are of various sizes and some are on the side of being small,
        you probably have one of those calculations that more difficult
        to setup and converge:<br>
      </font></p>
    <font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09842.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09842.html</a></font><br>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11853.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11853.html</a>
    <p>This might be common problem [
      <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html</a> ] when
      working with structures having P with a small RMT:</p>
    <p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01534.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01534.html</a><br>
    </p>
    <p>If I read correctly, -9.2 instead -6.0 as the separation energy
      in lstart and removal of a second l=0 line in case.in1 for
      handling P with a small RMT was used in the thread of posts at:  </p>
    <p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11933.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11933.html</a><br>
    </p>
    <p><br>
    </p>
    <div class="moz-cite-prefix">On 7/12/2020 11:24 AM, shamik
      chakrabarti wrote:<br>
    </div>
    <blockquote type="cite"
cite="mid:CAA+63+p8-xQG0WumYLLSWAuKfptKeoc5haKOZjozeYvRMKLS1Q@mail.gmail.com">
      <meta http-equiv="content-type" content="text/html; charset=UTF-8">
      <div dir="ltr">Dear Prof. Gavin,<br>
        <div><br>
        </div>
        <div>                         I am sorry for the previous reply.
          Yes, after,  grep WARNING *.outputs the following warnings
          appeared</div>
        <div><br>
        </div>
        <div>WARNING:   0.038 P    CORE electrons leak out of MT-sphere
          !!!!<br>
          :WARNING:     0.038  P    CORE electrons leak out of MT-sphere
          !!!!<br>
          :WARNING: touch .lcore and run scf-cycle with core density
          superposition<br>
          :WARNING: Or: rerun lstart with lower E-core separation energy
          <br>
          :WARNING:     ORBITAL:  2P*    -9.172    -9.141<br>
          :WARNING:     ORBITAL:  2P     -9.104    -9.074<br>
          WARNING:   0.038 P    CORE electrons leak out of MT-sphere
          !!!!<br>
        </div>
        <div><br>
        </div>
        <div>Should I go for touch .lcore now...</div>
        <div><br>
        </div>
        <div>with regards,</div>
      </div>
      <br>
      <div class="gmail_quote">
        <div dir="ltr" class="gmail_attr">On Sun, 12 Jul 2020 at 21:48,
          shamik chakrabarti <<a
            href="mailto:shamik15041981@gmail.com"
            moz-do-not-send="true">shamik15041981@gmail.com</a>>
          wrote:<br>
        </div>
        <blockquote class="gmail_quote" style="margin:0px 0px 0px
          0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
          <div dir="ltr">I am using w2web. After following your
            suggestion, I got the following message in w2web page.
            <div><br>
              <div> Commandline: : grep WARNING *.outputst<br>
                Program input is: ""<br>
                <br>
                <br>
                Execute another command line:<br>
                <br>
                <br>
                Type of execution:<br>
              </div>
            </div>
            <div><br>
            </div>
            <div>Also, in case.outputst there is no warning message
              displayed.</div>
            <div><br>
            </div>
            <div>with regards,</div>
          </div>
          <br>
          <div class="gmail_quote">
            <div dir="ltr" class="gmail_attr">On Sun, 12 Jul 2020 at
              21:30, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu"
                target="_blank" moz-do-not-send="true">gsabo@crimson.ua.edu</a>>
              wrote:<br>
            </div>
            <blockquote class="gmail_quote" style="margin:0px 0px 0px
              0.8ex;border-left:1px solid
              rgb(204,204,204);padding-left:1ex">
              <div>
                <p>It might only show that in a terminal.  Are you using
                  w2web, are the warnings in the
                  Li2NiPO4F_check.outputst file?</p>
                <p>1. In w2web, click on "command line" under Execution
                  in the left menu.</p>
                <p>2. In the "Execute a command line" box, type: grep
                  WARNING *.outputst</p>
                <p>3. Click the Run button</p>
                <p>Does it show any "CORE electron leak out of
                  MT-sphere" warnings then?</p>
                <p>Try referring to screenshots in temporary file at:<font
                    face="Times New Roman">
                    <a
href="https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing"
                      target="_blank" moz-do-not-send="true">https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing</a></font><br>
                </p>
                <div>On 7/12/2020 9:07 AM, shamik chakrabarti wrote:<br>
                </div>
                <blockquote type="cite">
                  <div dir="ltr">Dear Prof. Gavin,
                    <div><br>
                    </div>
                    <div>                      I am using  wien 2k 19.1
                      & surprisingly I am not getting any error
                      regarding core-leakage. (I have kept initial
                      reduction of RMT to 0%) The output is as given
                      below.</div>
                    <div>Commandline: x lstart -up<br>
                      Program input is: "13 -6.0 "<br>
                      <br>
                        SELECT XCPOT:<br>
                        recommended: PBE    [(13) GGA of
                      Perdew-Burke-Ernzerhof 96]<br>
                                     LDA    [( 5)]<br>
                                     WC     [(11)  GGA of Wu-Cohen 2006]<br>
                                     PBESOL [(19) GGA of Perdew etal.
                      2008]<br>
                        SELECT ENERGY to separate core and valence
                      states:<br>
                        recommended: -6.0 Ry (check how much core charge
                      leaks out of MT-sphere)<br>
                        ALTERNATIVELY: specify charge localization
                      (between 0.97 and 1.0) to select core state<br>
                      STOP LSTART ENDS<br>
                      1.4u 0.0s 0:01.45 100.0% 0+0k 0+11872io 0pf+0w<br>
                      <br>
                    </div>
                    <div>& during 1st iteration, it is showing the
                      ghost band error</div>
                    <div><br>
                    </div>
                    <div>with regards,</div>
                  </div>
                  <br>
                  <div class="gmail_quote">
                    <div dir="ltr" class="gmail_attr">On Sun, 12 Jul
                      2020 at 19:49, Gavin Abo <<a
                        href="mailto:gsabo@crimson.ua.edu"
                        target="_blank" moz-do-not-send="true">gsabo@crimson.ua.edu</a>>
                      wrote:<br>
                    </div>
                    <blockquote class="gmail_quote" style="margin:0px
                      0px 0px 0.8ex;border-left:1px solid
                      rgb(204,204,204);padding-left:1ex">
                      <div>
                        <p>Probably you need to mention how you handled
                          the core leakage issue during initialization
                          (init_lapw) of WIEN2k 19.2 since if that was
                          not addressed it might lead to the QTL error
                          later during the scf:</p>
                        <p>username@computername:~/wiendata/Li2NiPO4F_check$
                          ls<br>
                          Li2NiPO4F_check.struct<br>
username@computername:~/wiendata/Li2NiPO4F_check$ init_lapw -s lstart<br>
                           next is lstart <br>
                           next is lstart <br>
                           CREATE A NEW Li2NiPO4F_check.inst FILE with
                          PROPER ATOMS<br>
                           If necessary specify switches for
                          instgen_lapw (or press ENTER): <br>
                           -up (default)   -dn   -nm (non-magnetic)  
                          -ask <br>
                          -nm<br>
                           15 Atoms found:  with labels Li   Li   Li  
                          Ni   Ni   P    P    O    O    O    O    O   
                          O    F    F    <br>
                          generate atomic configuration for atom 1 : Li<br>
                          generate atomic configuration for atom 2 : Li<br>
                          generate atomic configuration for atom 3 : Li<br>
                          generate atomic configuration for atom 4 : Ni<br>
                          generate atomic configuration for atom 5 : Ni<br>
                          generate atomic configuration for atom 6 : P<br>
                          generate atomic configuration for atom 7 : P<br>
                          generate atomic configuration for atom 8 : O<br>
                          generate atomic configuration for atom 9 : O<br>
                          generate atomic configuration for atom 10 : O<br>
                          generate atomic configuration for atom 11 : O<br>
                          generate atomic configuration for atom 12 : O<br>
                          generate atomic configuration for atom 13 : O<br>
                          generate atomic configuration for atom 14 : F<br>
                          generate atomic configuration for atom 15 : F<br>
                          >   lstart    (08:05:05)   SELECT XCPOT:<br>
                            recommended: PBE    [(13) GGA of
                          Perdew-Burke-Ernzerhof 96]<br>
                                         LDA    [( 5)]<br>
                                         WC     [(11)  GGA of Wu-Cohen
                          2006]<br>
                                         PBESOL [(19) GGA of Perdew
                          etal. 2008]<br>
                          13<br>
                            SELECT ENERGY to separate core and valence
                          states:<br>
                            recommended: -6.0 Ry (check how much core
                          charge leaks out of MT-sphere)<br>
                            ALTERNATIVELY: specify charge localization
                          (between 0.97 and 1.0) to select core state<br>
                          -6.0<br>
                          STOP LSTART ENDS<br>
                          3.9u 0.0s 0:10.78 37.1% 0+0k 0+11808io 0pf+0w<br>
                          <font color="#ff0000">WARNING:   0.038 P   
                            CORE electrons leak out of MT-sphere !!!!<br>
                            :WARNING:     0.038  P    CORE electrons
                            leak out of MT-sphere !!!!<br>
                            :WARNING: touch .lcore and run scf-cycle
                            with core density superposition<br>
                            :WARNING: Or: rerun lstart with lower E-core
                            separation energy <br>
                            :WARNING:     ORBITAL:  2P*    -9.194   
                            -9.194<br>
                            :WARNING:     ORBITAL:  2P     -9.126   
                            -9.126<br>
                            WARNING:   0.038 P    CORE electrons leak
                            out of MT-sphere !!!!</font><br>
                                 check Li2NiPO4F_check.outputst how much
                          core charge leaks out  <br>
                                 if you continue, file .lcore will be
                          created and the scf-cycle<br>
                                 will be run with core-density
                          superposition<br>
                                 alternatively you can rerun lstart with
                          a smaller ECORE <br>
                          -----> continue with kgen or edit the
                          Li2NiPO4F_check.inst file and rerun lstart
                          (c/e)<br>
                          <br>
                        </p>
                        <div>On 7/12/2020 7:38 AM, shamik chakrabarti
                          wrote:<br>
                        </div>
                        <blockquote type="cite">
                          <div dir="ltr">Dear Wien2k users,
                            <div><br>
                            </div>
                            <div>                           I am trying
                              to run a calculation of 72 atomic unit
                              cell & it shows Ghost band error at
                              the first iteration.</div>
                            <div><br>
                            </div>
                            <div>In SCF2 file the following line
                              indicates the error;</div>
                            <div><br>
                            </div>
                            <div>
                              <p class="MsoNormal" style="margin:0pt 0pt
                                0.0001pt;font-family:Calibri">:WARN :
                                QTL-B value eq.9283.65 in Band of energy
                                 -3.30070  ATOM=    7  L=  0</p>
                              <p class="MsoNormal" style="margin:0pt 0pt
                                0.0001pt;font-family:Calibri">:WARN :
                                You should change the E-parameter for
                                this atom and L-value in case.in1 (or
                                try the -in1new switch)</p>
                            </div>
                            <div> <br clear="all">
                              <div>
                                <div>I am attaching the struct file
                                  herewith this mail.</div>
                                <div><br>
                                </div>
                                <div>Looking forward to hearing from
                                  you.</div>
                                <div><br>
                                </div>
                                <div>with regards,</div>
                              </div>
                              -- <br>
                              <div dir="ltr">
                                <div dir="ltr">
                                  <div>
                                    <div dir="ltr">
                                      <div dir="ltr">
                                        <div dir="ltr">
                                          <div dir="ltr">
                                            <div style="font-size:small">Dr.
                                              Shamik Chakrabarti</div>
                                            <div style="font-size:small">Research
                                              Fellow </div>
                                            <div style="font-size:small">Department
                                              of Physics</div>
                                            <div style="font-size:small">Indian
                                              Institute of Technology
                                              Patna</div>
                                            <div style="font-size:small">Bihta-801103</div>
                                            <div style="font-size:small">Patna</div>
                                            <div style="font-size:small">Bihar,
                                              India</div>
                                          </div>
                                        </div>
                                      </div>
                                    </div>
                                  </div>
                                </div>
                              </div>
                            </div>
                          </div>
                        </blockquote>
                      </div>
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                  <br clear="all">
                  <div><br>
                  </div>
                  -- <br>
                  <div dir="ltr">
                    <div dir="ltr">
                      <div>
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                          <div dir="ltr">
                            <div dir="ltr">
                              <div dir="ltr">
                                <div style="font-size:small">Dr. Shamik
                                  Chakrabarti</div>
                                <div style="font-size:small">Research
                                  Fellow </div>
                                <div style="font-size:small">Department
                                  of Physics</div>
                                <div style="font-size:small">Indian
                                  Institute of Technology Patna</div>
                                <div style="font-size:small">Bihta-801103</div>
                                <div style="font-size:small">Patna</div>
                                <div style="font-size:small">Bihar,
                                  India</div>
                              </div>
                            </div>
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                  </div>
                </blockquote>
              </div>
              _______________________________________________<br>
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          <div><br>
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          -- <br>
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                        <div style="font-size:small">Dr. Shamik
                          Chakrabarti</div>
                        <div style="font-size:small">Research Fellow </div>
                        <div style="font-size:small">Department of
                          Physics</div>
                        <div style="font-size:small">Indian Institute of
                          Technology Patna</div>
                        <div style="font-size:small">Bihta-801103</div>
                        <div style="font-size:small">Patna</div>
                        <div style="font-size:small">Bihar, India</div>
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                    <div style="font-size:small">Dr. Shamik Chakrabarti</div>
                    <div style="font-size:small">Research Fellow </div>
                    <div style="font-size:small">Department of Physics</div>
                    <div style="font-size:small">Indian Institute of
                      Technology Patna</div>
                    <div style="font-size:small">Bihta-801103</div>
                    <div style="font-size:small">Patna</div>
                    <div style="font-size:small">Bihar, India</div>
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cite="mid:CAA+63+p8-xQG0WumYLLSWAuKfptKeoc5haKOZjozeYvRMKLS1Q@mail.gmail.com"></blockquote>
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