<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML xmlns="http://www.w3.org/TR/REC-html40" xmlns:v =
"urn:schemas-microsoft-com:vml" xmlns:o =
"urn:schemas-microsoft-com:office:office" xmlns:w =
"urn:schemas-microsoft-com:office:word"><HEAD>
<META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
<META content="MSHTML 6.00.2900.2722" name=GENERATOR><!--[if !mso]>
<STYLE>v\:* {
BEHAVIOR: url(#default#VML)
}
o\:* {
BEHAVIOR: url(#default#VML)
}
w\:* {
BEHAVIOR: url(#default#VML)
}
.shape {
BEHAVIOR: url(#default#VML)
}
</STYLE>
<![endif]-->
<STYLE>
<!--
/* Font Definitions */
@font-face
{font-family:Batang;
panose-1:2 3 6 0 0 1 1 1 1 1;}
@font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
@font-face
{font-family:"\@Batang";
panose-1:2 3 6 0 0 1 1 1 1 1;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman";}
a:link, span.MsoHyperlink
{color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{color:purple;
text-decoration:underline;}
p
{mso-margin-top-alt:auto;
margin-right:0in;
mso-margin-bottom-alt:auto;
margin-left:0in;
font-size:12.0pt;
font-family:"Times New Roman";}
span.EmailStyle17
{mso-style-type:personal;
font-family:Arial;
color:windowtext;}
span.EmailStyle19
{mso-style-type:personal-reply;
font-family:Arial;
color:navy;}
@page Section1
{size:8.5in 11.0in;
margin:1.0in 1.25in 1.0in 1.25in;}
div.Section1
{page:Section1;}
-->
</STYLE>
<!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]--></HEAD>
<BODY lang=EN-US vLink=purple link=blue bgColor=white>
<DIV><FONT face=Arial size=2>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. </FONT></DIV>
<DIV> </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 7:08
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">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>
<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>