<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV>Dear Users</DIV>
<DIV> </DIV>
<DIV>Working MoS2 structure, I faceted this error:</DIV>
<DIV>Command : runsp_lapw -ec 0.00001</DIV>
<DIV>LAPW0</DIV>
<DIV>LAPW1</DIV>
<DIV>LAPW1</DIV>
<DIV>L2main-QTL-B Error</DIV>
<DIV> </DIV>
<DIV><EM>FERMI - ENERGY( TETRAH.M.) = 0.04853</EM></DIV>
<DIV><EM>QTL-B VALUE .EQ. 305.52496 in band of energy 0.00000</EM></DIV>
<DIV> </DIV>
<DIV>I searched mailing list and found some advice from Pr. Blaha but problem was not solved.</DIV>
<DIV>I had done this works:</DIV>
<DIV>1) changing default Etriel 0.3 to 0.8 and 0.1 in MoS2100<SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">.in1 (Reff : Pr. Blaha)</SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">2) using <SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">runsp_lapw -in1orig -ec 0.00001 (Reff : Pr. Blaha)</SPAN></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">3) changing RMT*KMAX from 7 to 5.5 </SPAN></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">4) changing lstart from -6.0 Ry to -8.0 Ry </SPAN></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"> and optimizing RMT for avoiding " core-leakage"(Reff : Pr. Blaha)</SPAN></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN></SPAN> </DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">Would you Please to tell me how overcome this error?</SPAN></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN></SPAN> </DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">Reagardly.</SPAN></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN></SPAN> </DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</SPAN></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">MoS2100.in1c</SPAN></SPAN></DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN></SPAN> </DIV>
<DIV><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-US; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Courier New" size=2>WFFIL<SPAN style="mso-spacerun: yes"> </SPAN>(WFPRI, SUPWF)<BR><SPAN style="mso-spacerun: yes"> </SPAN>7.00<SPAN style="mso-spacerun: yes"> </SPAN>10<SPAN style="mso-spacerun: yes"> </SPAN>4 (R-MT*K-MAX; MAX L IN WF, V-NMT<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>5<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR><SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.000 CONT 1<BR><SPAN
style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>-4.46<SPAN style="mso-spacerun: yes"> </SPAN>0.005 STOP 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>-2.51<SPAN style="mso-spacerun: yes"> </SPAN>0.010 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.000 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.010 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>5<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun:
yes"> </SPAN>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR><SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.000 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>-4.46<SPAN style="mso-spacerun: yes"> </SPAN>0.005 STOP 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>-2.51<SPAN style="mso-spacerun: yes"> </SPAN>0.010 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.000 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes">
</SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0.010 CONT 1</FONT><BR>. </P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left">.</P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left">.</P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT size=2><FONT face="Courier New"><SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR><SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>-1.03<SPAN style="mso-spacerun: yes"> </SPAN>0.010 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.000 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun:
yes"> </SPAN>0.000 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR><SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>-1.03<SPAN style="mso-spacerun: yes"> </SPAN>0.010 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>0 <SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.000 CONT 1<BR><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN style="mso-spacerun: yes"> </SPAN>0.000 CONT 1<BR>K-VECTORS FROM UNIT:4<SPAN
style="mso-spacerun: yes"> </SPAN>-9.0<SPAN style="mso-spacerun: yes"> </SPAN>1.5<SPAN style="mso-spacerun: yes"> </SPAN>emin/emax window</FONT></FONT></P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Courier New" size=2></FONT> </P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT face="Courier New" size=2>^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</FONT></P></SPAN></SPAN></DIV></div><br>
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