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<DIV><FONT face=Arial size=2>It's a pity your not running aleter version of the
Wien code. It would be interesting to see if the set Rmt function in struct gen
would fix this problem. Just seems to me that the must be a lot of plane waves
involved to require such a large NMATMAX.</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">A Mailing list for WIEN2k
users</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Thursday, September 15, 2005 7:50
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> RE: [Wien] 'SECLR4' - POTRF
failed</DIV>
<DIV><BR></DIV>
<DIV class=Section1>
<P class=MsoNormal><FONT face=Arial color=navy size=2><SPAN
style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial">It was 7 before (and
it was dropped to 5.36 automatically by program when it ran because of not
enough NMATMAX), and I set it to 5 for the trial described below.
<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial color=navy size=2><SPAN
style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<DIV>
<DIV class=MsoNormal style="TEXT-ALIGN: center" align=center><FONT
face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt">
<HR tabIndex=-1 align=center width="100%" SIZE=2>
</SPAN></FONT></DIV>
<P class=MsoNormal><B><FONT face=Tahoma size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Tahoma">From:</SPAN></FONT></B><FONT
face=Tahoma size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Tahoma"> <A
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</A>
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <B><SPAN
style="FONT-WEIGHT: bold">On Behalf Of </SPAN></B>Michael Gurnett<BR><B><SPAN
style="FONT-WEIGHT: bold">Sent:</SPAN></B> Thursday, September 15, 2005 11:29
AM<BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> A Mailing list for
WIEN2k users<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re:
[Wien] 'SECLR4' - POTRF failed</SPAN></FONT><o:p></o:p></P></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN
style="FONT-SIZE: 12pt"><o:p> </o:p></SPAN></FONT></P>
<DIV>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">What R-MT*K-MAX value are you
using. Seems strange (atleast in my experiance) that Rmt values larger than 2
would require NMATMAX of 20000 for 64 atoms.
</SPAN></FONT><o:p></o:p></P></DIV>
<DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN
style="FONT-SIZE: 12pt"> <o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Michael</SPAN></FONT> <o:p></o:p></P></DIV>
<BLOCKQUOTE
style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 4pt; PADDING-BOTTOM: 0in; MARGIN: 5pt 0in 5pt 3.75pt; BORDER-LEFT: black 1.5pt solid; PADDING-TOP: 0in; BORDER-BOTTOM: medium none">
<DIV>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">----- Original Message -----
<o:p></o:p></SPAN></FONT></P></DIV>
<DIV style="font-color: black">
<P class=MsoNormal style="BACKGROUND: #e4e4e4"><B><FONT face=Arial
size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Arial">From:</SPAN></FONT></B><FONT
face=Arial size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"> <A
title=Chang_Youn_Moon@nrel.gov href="mailto:Chang_Youn_Moon@nrel.gov">Moon,
Chang-Youn</A> <o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><B><FONT face=Arial size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Arial">To:</SPAN></FONT></B><FONT
face=Arial size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k
users</A> <o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><B><FONT face=Arial size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Arial">Sent:</SPAN></FONT></B><FONT
face=Arial size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">
Thursday, September 15, 2005 7:08 PM<o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><B><FONT face=Arial size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Arial">Subject:</SPAN></FONT></B><FONT
face=Arial size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"> RE:
[Wien] 'SECLR4' - POTRF failed<o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN
style="FONT-SIZE: 12pt"><o:p> </o:p></SPAN></FONT></P></DIV>
<P class=MsoNormal><FONT face=Arial color=navy size=2><SPAN
style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial">Well, I found
similar prescription like yours on Wien2k user’s guide, but I’m not sure if
this is the case for my situation. My last Rmt’s I tried are 2.5 a.u. for
In, 2.2 for P, and a value in between for Fe. Actually I also tried 2.3 for
In and 2.1 or 2.2 for P, but the problem seemed to
persist….<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial color=navy size=2><SPAN
style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial color=navy size=2><SPAN
style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial">In the meanwhile,
after I increased NMATMAX to 20000, finally lapw1 ran properly without
errors for spin up, but again, the similar error occurred for spin down in
this time. So I wonder if I should adhere to increasing NMATMAX, or there is
another way, more relevant, to solve the problem, like adjusting Rmt’s, etc.
<o:p></o:p></SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial color=navy size=2><SPAN
style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial"><o:p> </o:p></SPAN></FONT></P>
<DIV>
<DIV class=MsoNormal style="TEXT-ALIGN: center" align=center><FONT
face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt">
<HR tabIndex=-1 align=center width="100%" SIZE=2>
</SPAN></FONT></DIV>
<P class=MsoNormal><B><FONT face=Tahoma size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Tahoma">From:</SPAN></FONT></B><FONT
face=Tahoma size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Tahoma">
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <B><SPAN
style="FONT-WEIGHT: bold">On Behalf Of </SPAN></B>Michael
Gurnett<BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Thursday,
September 15, 2005 10:34 AM<BR><B><SPAN
style="FONT-WEIGHT: bold">To:</SPAN></B> A Mailing list for WIEN2k
users<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> Re: [Wien]
'SECLR4' - POTRF failed</SPAN></FONT><o:p></o:p></P></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN
style="FONT-SIZE: 12pt"><o:p> </o:p></SPAN></FONT></P>
<DIV>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">I have found that errors like
these can be caused by Rmts that differ too much. What Rmt values are you
using</SPAN></FONT><o:p></o:p></P></DIV>
<DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN
style="FONT-SIZE: 12pt"> <o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Michael</SPAN></FONT><o:p></o:p></P></DIV>
<BLOCKQUOTE
style="BORDER-RIGHT: medium none; PADDING-RIGHT: 0in; BORDER-TOP: medium none; PADDING-LEFT: 4pt; PADDING-BOTTOM: 0in; MARGIN: 5pt 0in 5pt 3.75pt; BORDER-LEFT: black 1.5pt solid; PADDING-TOP: 0in; BORDER-BOTTOM: medium none">
<DIV>
<P class=MsoNormal><FONT face=Arial size=2><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">----- Original Message -----
<o:p></o:p></SPAN></FONT></P></DIV>
<DIV style="font-color: black">
<P class=MsoNormal style="BACKGROUND: #e4e4e4"><B><FONT face=Arial
size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Arial">From:</SPAN></FONT></B><FONT
face=Arial size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"> <A
title=Chang_Youn_Moon@nrel.gov
href="mailto:Chang_Youn_Moon@nrel.gov">Moon, Chang-Youn</A>
<o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><B><FONT face=Arial size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Arial">To:</SPAN></FONT></B><FONT
face=Arial size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>
<o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><B><FONT face=Arial size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Arial">Sent:</SPAN></FONT></B><FONT
face=Arial size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">
Thursday, September 15, 2005 6:04 PM<o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><B><FONT face=Arial size=2><SPAN
style="FONT-WEIGHT: bold; FONT-SIZE: 10pt; FONT-FAMILY: Arial">Subject:</SPAN></FONT></B><FONT
face=Arial size=2><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">
[Wien] 'SECLR4' - POTRF failed<o:p></o:p></SPAN></FONT></P></DIV>
<DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN
style="FONT-SIZE: 12pt"><o:p> </o:p></SPAN></FONT></P></DIV>
<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 class=MsoNormal style="TEXT-ALIGN: center" align=center><FONT
face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt">
<HR align=center width="100%" SIZE=2>
</SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN
style="FONT-SIZE: 12pt">_______________________________________________<BR>Wien
mailing
list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<o:p></o:p></SPAN></FONT></P></BLOCKQUOTE>
<DIV class=MsoNormal style="TEXT-ALIGN: center" align=center><FONT
face="Times New Roman" size=3><SPAN style="FONT-SIZE: 12pt">
<HR align=center width="100%" SIZE=2>
</SPAN></FONT></DIV>
<P class=MsoNormal><FONT face="Times New Roman" size=3><SPAN
style="FONT-SIZE: 12pt">_______________________________________________<BR>Wien
mailing
list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<o:p></o:p></SPAN></FONT></P></BLOCKQUOTE></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>