<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">Dear Prof.Blaha: Thank you very much for your kind answer to my question about details.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">I must say, about most interested energy range(for me)<span style> </span>0-2Ry from Fermi level, I could get rid of ghost band by your first advise. But I want to get rid of as higher range as possible... So please let me continue.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"> </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">I tried your suggestion in your last mail and met oscillating behavior like this:</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>"After getting rid of atom2 l=1 ghost band, I got atom1 l=1 ghost band .After getting <span style> </span>rid of atom1 l=1 ghost band, I got atom2 l=0 ghost band. After getting rid of atom2 l=0 ghost band, I got atom2 l~1 ghost band...".</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"> </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">Is<span style> </span>there<span style> </span>further strategy to get rid of ghost band from 0-3Ry?</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">Adding APW+lo and LOCAL ORBITAL of l=3,4 is no sense?</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"> </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">Datails are below: </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">(I had to set emax as 3.5 ,not 2.5. But even when I set emax=3.5, situation doesn't change.)</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">At first I changed atom2 l=0's LO energy parameter to 2.5Ry as below.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">-----</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">WFFIL<span style> </span>EF= 0.50000<span style> </span>(WFFIL, WFPRI, ENFIL, SUPWF)</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>7.00<span style> </span>10<span style> </span>4 (R-MT*K-MAX; MAX L IN WF, V-NMT</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0.30<span style> </span><span style> </span>4<span style> </span>0<span style> </span>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0<span style> </span>0.30<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0<span style> </span>-5.57<span style> </span>0.001 STOP 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>1<span style> </span>0.30<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>1<span style> </span>-3.12<span style> </span>0.001 STOP 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0.30<span style> </span>4<span style> </span>0<span style> </span>(G...)</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0<span style> </span>-1.46<span style> </span>0.002 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0<span style> </span>0.30<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>1<span style> </span>0.30<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>1<span style> </span>2.50<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">K-VECTORS FROM UNIT:4<span style> </span>-9.0<span style> </span>2.5<span style> </span>18<span style> </span>emin/emax/nband #red</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">-----</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">But after DOS,I got QTL-B value=7.55419 in 2.07915Ry of atom1,l=1.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">Next I changed atom2 l=0's LO energy parameter to 3.0Ry or 4.0Ry.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">But the result was almost same.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"> </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">So next, I changed atom1 l=0 energy parameter from (0.3 and -3.12) to(2.0&-3.12).</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">After DOS,I got <span style> </span>QTL-B value=3.26254 in 2.39181Ry of atom2 l=0.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">I thought this QTL-B value is rather small, so checked help032 file and found below;</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">----</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>L= 0<span style> </span>12.72219<span style> </span>9.975<span style> </span>3.263<span style> </span>46.972<span style> </span>-14.698<span style> </span>-9.046</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">----</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">3.263/12.72=26% is larger than a few percent, so it may not be good. </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">(I saw )</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"> </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">So next, I changed atom2 l=0 energy parameter from(-1.46&1.3)to(-1.46&2.3).</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">The in1_st file at this point is as below.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">---</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">WFFIL<span style> </span>EF= 0.50000<span style> </span>(WFFIL, WFPRI, ENFIL, SUPWF)</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>7.00<span style> </span>10<span style> </span>4 (R-MT*K-MAX; MAX L IN WF, V-NMT</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0.30<span style> </span>4<span style> </span>0<span style> </span>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0<span style> </span>0.30<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0<span style> </span>-5.57<span style> </span>0.001 STOP 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>1<span style> </span>2.00<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>1<span style> </span>-3.12<span style> </span>0.001 STOP 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0.30<span style> </span>4<span style> </span>0<span style> </span>(GLOBAL...)</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0<span style> </span>-1.46<span style> </span>0.002 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>0<span style> </span>2.30<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>1<span style> </span>0.30<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>1<span style> </span>2.50<span style> </span>0.000 CONT 1</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">K-VECTORS FROM UNIT:4<span style> </span>-9.0<span style> </span><span style> </span>2.5<span style> </span>18<span style> </span>emin/emax/nband #red</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">---</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">After DOS, I got<span style> </span>QTL-B value=2.94021 in 1.22167Ry of atom2 l=1 and found below in help032 file.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">---</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"><span style> </span>L= 1<span style> </span>47.80363<span style> </span>28.378<span style> </span>2.940<span style> </span>2.635<span style> </span>4.587<span style> </span>2.339</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">---</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">2.94/47.80=6.2% is still a few percent but below 10%.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">User Guide says " The few percent message (e.g up to 10 %) does not indicate a ghost band, but can</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">happen e.g. in narrow d-bands, where the linearization reaches its limits. In these cases</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">one can add a local orbital to improve the flexibility of the basis set."</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">But I have already added local orbital at atom2 l=0.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"> </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">I changed atom2 l=1 energy parameter from(0.3 &2.5) to (0.3,1.5).</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">But I got QTL-B value=10.05510 in 2.48523Ry of atom2 l=1.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">I think some oscillating behavior occurred.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック"> </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">Best regards,</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">S.Fujita</font></span></p>