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<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>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 size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
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face="Times New Roman"><span style='font-size:12.0pt'>
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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;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
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 size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
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 size=3 face="Times New Roman"><span style='font-size:
12.0pt'> <o:p></o:p></span></font></p>
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<div>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Michael</span></font> <o:p></o:p></p>
</div>
<blockquote style='border:none;border-left:solid black 1.5pt;padding:0in 0in 0in 4.0pt;
margin-left:3.75pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt'>
<div>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
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 size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial;font-weight:bold'>From:</span></font></b><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> <a
href="mailto:Chang_Youn_Moon@nrel.gov" title="Chang_Youn_Moon@nrel.gov">Moon,
Chang-Youn</a> <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><b><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;font-weight:bold'>To:</span></font></b><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> <a
href="mailto:wien@zeus.theochem.tuwien.ac.at"
title="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 size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;font-weight:bold'>Sent:</span></font></b><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> Thursday,
September 15, 2005 7:08 PM<o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><b><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;font-weight:bold'>Subject:</span></font></b><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> RE: [Wien]
'SECLR4' - POTRF failed<o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
</div>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>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 size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'>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 size=2 color=navy face=Arial><span style='font-size:
10.0pt;font-family:Arial;color:navy'><o:p> </o:p></span></font></p>
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face="Times New Roman"><span style='font-size:12.0pt'>
<hr size=2 width="100%" align=center tabIndex=-1>
</span></font></div>
<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;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 size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
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 size=3 face="Times New Roman"><span style='font-size:
12.0pt'> <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Michael</span></font><o:p></o:p></p>
</div>
<blockquote style='border:none;border-left:solid black 1.5pt;padding:0in 0in 0in 4.0pt;
margin-left:3.75pt;margin-top:5.0pt;margin-right:0in;margin-bottom:5.0pt'>
<div>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
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 size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial;font-weight:bold'>From:</span></font></b><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'> <a
href="mailto:Chang_Youn_Moon@nrel.gov" title="Chang_Youn_Moon@nrel.gov">Moon,
Chang-Youn</a> <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><b><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;font-weight:bold'>To:</span></font></b><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> <a
href="mailto:wien@zeus.theochem.tuwien.ac.at"
title="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 size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;font-weight:bold'>Sent:</span></font></b><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> Thursday,
September 15, 2005 6:04 PM<o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><b><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial;font-weight:bold'>Subject:</span></font></b><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'> [Wien] 'SECLR4' -
POTRF failed<o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
</div>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Dear Wien2k users,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
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 size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Cholesky INFO = 4053<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>‘SECLR4’ – POTRF (Scalapack/LAPACK)
failed.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>in uplapw1_1.error file.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
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 size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
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 size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Thanks,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Chang-Youn Moon<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>National Renewable Energy Laboratory<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<div class=MsoNormal align=center style='text-align:center'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>
<hr size=2 width="100%" align=center>
</span></font></div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>_______________________________________________<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>
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face="Times New Roman"><span style='font-size:12.0pt'>
<hr size=2 width="100%" align=center>
</span></font></div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>_______________________________________________<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>
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