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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Dear Wien Users,</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <?xml:namespace prefix = o ns =
"urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>I am a new user to Wien I am having problems running the SCF cycle for
HfN (rock salt structure).<SPAN style="mso-spacerun: yes"> </SPAN>The
calculation crashes at LAPW2 with the following error message:</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P><PRE><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt">In source file outp.f, at line number 181<o:p></o:p></SPAN></PRE><PRE><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"> File name = ./hfn.help031<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>formatted, sequential access<SPAN style="mso-spacerun: yes"> </SPAN>record = 19<o:p></o:p></SPAN></PRE><PRE><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt">PGFIO-F-231/formatted read/unit=1001/error on data conversion.<o:p></o:p></SPAN></PRE><PRE><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"> LAPW1 END<o:p></o:p></SPAN></PRE><PRE><SPAN style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 10.0pt"> LAPW0 END<o:p></o:p></SPAN></PRE>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>I am using Wien2k_05.6 with Suse Linux 9.3, compiled using PGI 6.0
compiler.</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Having followed directions from the archived mailing list and from the
FAQ’s page (‘LAPW2 stops with QTL-B error or crashes…’ and ‘open core treatment
of 4(5)f electrons’) and altering parameters in .struct and .in1 files the error
changes to:</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>L2main<SPAN style="mso-spacerun: yes"> </SPAN>-<SPAN
style="mso-spacerun: yes"> </SPAN>QTL-B Error</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>but there is still an error. Changing the current RMT values seems
to make the calculation worse. I've tried adding a further d orbital
to the Hf atom. This helps but doesn't solve the problem. I've
also tried changing and omitting some of the local orbitals, again to no
avail.</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>I would be very grateful if anyone could give me some help.</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>My case.struct file is as follows:</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>……………………</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman">hfn<SPAN
style="mso-spacerun: yes">
</SPAN></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman">F<SPAN style="mso-spacerun: yes">
</SPAN>LATTICE,NONEQUIV.ATOMS:<SPAN style="mso-spacerun: yes">
</SPAN>2225_Fm-3m<SPAN
style="mso-spacerun: yes">
</SPAN></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>MODE OF CALC=RELA unit=ang </FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>8.541565<SPAN style="mso-spacerun: yes"> </SPAN>8.541565<SPAN
style="mso-spacerun: yes"> </SPAN>8.541565 90.000000 90.000000
90.000000</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>ATOM<SPAN style="mso-spacerun: yes"> </SPAN>1: X=0.00000000
Y=0.00000000 Z=0.00000000</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 2</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Hf1<SPAN
style="mso-spacerun: yes">
</SPAN>NPT=<SPAN style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00010000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>2.1000<SPAN
style="mso-spacerun: yes"> </SPAN>Z: 72.0</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>LOCAL ROT MATRIX:<SPAN style="mso-spacerun: yes">
</SPAN>1.0000000 0.0000000 0.0000000</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>ATOM<SPAN style="mso-spacerun: yes"> </SPAN>2: X=0.50000000
Y=0.50000000 Z=0.50000000</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 2</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>N 1<SPAN
style="mso-spacerun: yes">
</SPAN>NPT=<SPAN style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00010000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>1.9000<SPAN
style="mso-spacerun: yes"> </SPAN>Z:<SPAN
style="mso-spacerun: yes"> </SPAN>7.0</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>LOCAL ROT MATRIX:<SPAN style="mso-spacerun: yes">
</SPAN>1.0000000 0.0000000 0.0000000</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000</FONT></FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt 0.5in; TEXT-INDENT: -30pt; mso-list: l0 level1 lfo1; tab-stops: list .5in"><FONT
face="Times New Roman"><FONT size=3>48</FONT><SPAN
style="FONT: 7pt 'Times New Roman'">
</SPAN><FONT size=3>NUMBER OF SYMMETRY OPERATIONS</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>………………………………………..</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>and case.in1:</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>…………………………………..</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>WFFIL<SPAN
style="mso-spacerun: yes">
</SPAN>(WFPRI, SUPWF)</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><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</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0.30<SPAN
style="mso-spacerun: yes"> </SPAN>7<SPAN
style="mso-spacerun: yes"> </SPAN>0<SPAN
style="mso-spacerun: yes"> </SPAN>(GLOBAL
E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><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</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN
style="mso-spacerun: yes"> </SPAN>-4.60<SPAN
style="mso-spacerun: yes"> </SPAN>0.005 STOP
1</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>-2.16<SPAN
style="mso-spacerun: yes"> </SPAN>0.010 CONT
1</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><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</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN
style="mso-spacerun: yes"> </SPAN>0.30<SPAN
style="mso-spacerun: yes"> </SPAN>0.000 CONT
1</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN
style="mso-spacerun: yes"> </SPAN>-0.85<SPAN
style="mso-spacerun: yes"> </SPAN>0.010 CONT
1</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><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</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><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)</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN
style="mso-spacerun: yes"> </SPAN>-1.16<SPAN
style="mso-spacerun: yes"> </SPAN>0.010 CONT
1</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><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</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"><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</FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>K-VECTORS FROM UNIT:4<SPAN style="mso-spacerun: yes">
</SPAN>-7.0<SPAN style="mso-spacerun: yes">
</SPAN>1.5<SPAN style="mso-spacerun: yes">
</SPAN>emin/emax window</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>……………………</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman"
size=3>Thank you,</FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT
face="Times New Roman"> <o:p></o:p></FONT></FONT></P><SPAN
style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 'Times New Roman'; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">Catriona</SPAN></FONT></DIV></BODY></HTML>