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<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>
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