<div>Dear user</div>
<div> </div>
<div>If you have the first problem again , I think it is best you examine chenging the RMT s .<br><br> </div>
<div><span class="gmail_quote">On 1/24/06, <b class="gmail_sendername">Mcgilvery, Catriona M</b> <<a href="mailto:catriona.mcgilvery@imperial.ac.uk">catriona.mcgilvery@imperial.ac.uk</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div><font face="Arial" color="#000000" size="2">
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">Dear Wien Users,</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p 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> </span>The calculation crashes at LAPW2 with the following error message:
</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p><pre><span style="FONT-SIZE: 12pt">In source file outp.f, at line number 181</span></pre><pre><span style="FONT-SIZE: 12pt"> File name = ./hfn.help031
<span> </span><span> </span>formatted, sequential access<span> </span>record = 19</span></pre><pre><span style="FONT-SIZE: 12pt">PGFIO-F-231/formatted read/unit=1001/error on data conversion.</span></pre><pre><span style="FONT-SIZE: 12pt">
LAPW1 END</span></pre><pre><span style="FONT-SIZE: 12pt"> LAPW0 END</span></pre>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p 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 style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p 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 style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">L2main<span> </span>-<span> </span>QTL-B Error</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p 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 style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p 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 style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">My case.struct file is as follows:</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">
</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman">hfn<span> </span></font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman">F<span> </span>LATTICE,NONEQUIV.ATOMS:<span> </span>2225_Fm-3m<span> </span></font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">MODE OF CALC=RELA unit=ang </font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>8.541565<span> </span>8.541565<span> </span>8.541565 90.000000 90.000000 90.000000</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">ATOM<span> </span>1: X=0.00000000 Y=0.00000000 Z=0.00000000</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>MULT= 1<span> </span>ISPLIT= 2</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">Hf1<span> </span>NPT=<span> </span>781<span> </span>R0=0.00010000 RMT=<span> </span>2.1000<span> </span>Z: 72.0</font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">LOCAL ROT MATRIX:<span> </span>1.0000000 0.0000000 0.0000000</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0.0000000 1.0000000 0.0000000</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0.0000000 0.0000000 1.0000000</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">ATOM<span> </span>2: X=0.50000000 Y=0.50000000 Z=0.50000000</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>MULT= 1<span> </span>ISPLIT= 2</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">N 1<span> </span>NPT=<span> </span>781<span> </span>R0=0.00010000 RMT=<span> </span>1.9000<span> </span>Z:<span> </span>7.0</font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">LOCAL ROT MATRIX:<span> </span>1.0000000 0.0000000 0.0000000</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0.0000000 1.0000000 0.0000000</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0.0000000 0.0000000 1.0000000</font></font></p>
<p style="MARGIN: 0in 0in 0pt 0.5in; TEXT-INDENT: -30pt"><font face="Times New Roman"><font size="3">48</font><span> </span><font size="3">NUMBER OF SYMMETRY OPERATIONS</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">
..</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">and case.in1:</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">
..</font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">WFFIL<span> </span>(WFPRI, SUPWF)</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>7.00<span> </span>10<span> </span>4 (R-MT*K-MAX; MAX L IN WF, V-NMT</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0.30<span> </span>7<span> </span>0<span> </span>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0<span> </span>0.30<span> </span>0.000 CONT 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0<span> </span>-4.60<span> </span>0.005 STOP 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>1<span> </span>-2.16<span> </span>0.010 CONT 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>1<span> </span>0.30<span> </span>0.000 CONT 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>3<span> </span>0.30<span> </span>0.000 CONT 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>3<span> </span>-0.85<span> </span>0.010 CONT 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>2<span> </span>0.30<span> </span>0.010 CONT 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0.30<span> </span>3<span> </span>0<span> </span>(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0<span> </span>-1.16<span> </span>0.010 CONT 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>0<span> </span>0.30<span> </span>0.000 CONT 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"><span> </span>1<span> </span>0.30<span> </span>0.000 CONT 1</font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">K-VECTORS FROM UNIT:4<span> </span>-7.0<span> </span>1.5<span> </span>emin/emax window</font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">
</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p>
<p style="MARGIN: 0in 0in 0pt"><font face="Times New Roman" size="3">Thank you,</font></p>
<p style="MARGIN: 0in 0in 0pt"><font size="3"><font face="Times New Roman"> </font></font></p><span style="FONT-SIZE: 12pt">Catriona</span></font></div><br>_______________________________________________<br>Wien mailing list
<br><a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a onclick="return top.js.OpenExtLink(window,event,this)" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br></blockquote></div><br>