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<div class="moz-cite-prefix">Maybe the BoltzTraP interpolation
scheme (src/fite4.F90) has failed because your k-mesh is too
course. You could try increasing the number of k-points to create
a fine k-mesh (x kgen) followed by regenerating case.energy[up/dn]
(x lapw1 [-up/-dn])
[<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html</a>]
before running BoltzTraP again (path-to-BoltzTrap/x_trans
BoltzTraP [-up/-dn]).<br>
<br>
On 8/6/2014 12:26 AM, dp rai wrote:<br>
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<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:black;background:white"
lang="EN-US">Dear wienkusers</span><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:black"
lang="EN-US"><br>
<br>
<span style="background:white"> I am trying to calculate the
transport properties of Fe2MnCrSi</span><br>
<span style="background:white"> compound. While executing
BoltzTrap I encounter some error like "error</span><br>
<span style="background:white"> in factorization". May I
kindly know how to solve this problem.</span><br>
<br>
<span style="background:white"> With regards</span></span><span
style="font-size:10.0pt;font-family:"Arial","sans-serif";color:#888888;background:white"
lang="EN-US"><br>
DP Rai<br>
India</span></p>
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