<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">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">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">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">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>
          _______________________________________________<br>
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        </blockquote>
      </div>
      <br clear="all">
      <div><br>
      </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>
    </blockquote>
  </div>

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</blockquote></div><br clear="all"><div><br></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>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><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>