<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">Dear Peter Blaha and Lyudmila Dobysheva:</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">Thank you very much for your kind answers! I'm interested in XAS calculation, and want to have no ghost band in 0-3Ry(especially 0-2Ry) above Fermi energy as much as I can.</font></span></p>
<div style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">So I changed energy parameters of Atom2's L=0 to -1.46<span style> </span>and 1.3, as Prof.Blaha's advice.</font></span></div>
<div style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">But after scf and DOS, I met almost same message as below in scf2 files. </font></span></div>
<div style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">(However I think it became better because the energy 2.46520Ry is higher than previous one(2.15Ry)).</font></span></div>
<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>QTL-B VALUE .EQ.<span style> </span>9.85327<span style> </span>in Band of energy<span style> </span>2.46520<span style> </span>ATOM=<span style> </span>2<span style> </span>L=<span style> </span>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>Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L</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 checked help032 file and found bellow and knew 58% of Atom2's p-like charge.</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>BAND#<span style> </span>16<span style> </span>E=<span style> </span>2.46520<span style> </span>WEIGHT= 0.0000000</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>0.00000<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000</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>16.90733<span style> </span>7.054<span style> </span>9.853<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000</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= 2<span style> </span>8.52655<span style> </span>8.332<span style> </span>0.195<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000</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 as an experiment, I tried to change energy parameter Atom2's L=1 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"><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>-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>1.30<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>1.30<span style> </span>0.000 CONT 1<span style> </span><---- I add this line</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 almost same error in Band of energy<span style> </span>2.48532<span style> </span>ATOM=<span style> </span>2<span style> </span>L=<span style> </span>1.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">I checked help032 file and found bellow and knew 58% of Atom2's p-like charge .</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>BAND#<span style> </span>17<span style> </span>E=<span style> </span>2.48532<span style> </span>WEIGHT= 0.0000000</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>0.00000<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000</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>23.86075<span style> </span>171.823<span style> </span>19.742<span style> </span>320.380<span style> </span>-206.122<span style> </span>-37.920</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">Next I changed energy parameter of Atom2's L=1to 0.3 and 1.4, from 0.3 and 1.3 and do scf and DOS.</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">I met almost same error in Band of energy<span style> </span>2.48530<span style> </span>ATOM=<span style> </span>2<span style> </span>L=<span style> </span>1 and found below message 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>BAND#<span style> </span>17<span style> </span>E=<span style> </span>2.48530<span style> </span>WEIGHT= 0.0000000</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>0.00000<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000<span style> </span>0.000<span style> </span><span style> </span>0.000</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>23.86355<span style> </span>108.096<span style> </span>14.141<span style> </span>231.278<span style> </span>-135.300<span style> </span>-29.525</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 wonder whether it became better or not. Should I increase Atom2's L=1 energy parameter? </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">If there is further strategy to get rid of QTL-B message at interested energy range, would you give me advise?</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>
<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">P.S.: let me correct some errors in my previous mail;</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">1st I should write 2.15..Ry instead of 2.15..eV,</font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">2nd answer to my question(2) is NO. Because I found the example in User Guide that electron number(:NOE) matches eigenvalue number when ghostbands exist under Fermi energy. </font></span></p>
<p style="MARGIN:0mm 0mm 0pt" class="MsoPlainText"><span lang="EN-US"><font face="ＭＳ ゴシック">3rd,I should shorten my previous mail because it seems to be cut and shorter than I've sent.</font></span></p>