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<DIV><FONT face=Arial size=2>I have found that errors like these can be caused
by Rmts that differ too much. What Rmt values are you using</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Michael</FONT></DIV>
<BLOCKQUOTE
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=Chang_Youn_Moon@nrel.gov href="mailto:Chang_Youn_Moon@nrel.gov">Moon,
Chang-Youn</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Thursday, September 15, 2005 6:04
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] 'SECLR4' - POTRF
failed</DIV>
<DIV><BR></DIV>
<DIV class=Section1>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Dear Wien2k
users,<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">I’m trying to perform defect
calculations using wien2k (version 3, released on Jan 18, 2003). My systems
are III-V compound semiconductors containing a Fe atom as a defect, 64-atom
cubic supercell. I had no problems with GaAs, GaP, and AlAs, but for InP,
I met an error during running lapw1, as
following:<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Cholesky INFO =
4053<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">‘SECLR4’ – POTRF
(Scalapack/LAPACK) failed.<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">in uplapw1_1.error
file.<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">I run the spin-polarized
calculation k-point parallel with 4 k points, and this error occur only with
the gamma point, and for other k-points there’s no problem. So I guess the
error is for executable lapw1 (for real matrices), but I can’t figure out
exactly what I’m doing wrong. After I referred to some websites about the
potrf subroutine in LAPACK library, I understand this error is
related to not positive definite matrix element (for above case,
4053<SUP>rd</SUP> matrix element). The actual number of Cholesky INFO in the
error file depends on muffin-tin radius of constituent atoms, the separation
energy for semi-core and valence states, etc. Moreover, after I realized that
I had used too small NMATMAX value in param.inc file for lapw1 (my RKMAX had
been reduced to smaller values than the one I originally set to), I increased
NMATMAX value to 10000 and compiled again, then now lapw1 runs longer than
before, but eventually the same error occurs with larger Cholesky INFO value
than before. <o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">What should I do? Shall I just
increase NMATMAX further? Or is 64 atom calculation too big for
wien2k?<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Thanks,<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Chang-Youn
Moon<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">National Renewable Energy
Laboratory<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P></DIV>
<P>
<HR>
<P></P>_______________________________________________<BR>Wien mailing
list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE></BODY></HTML>