Dear Users,<br> I encountered with the following error before in lapw1 at cycle 3, I used the following procedure as prof. Blaha answered there was everything ok, but know in another run I have the same error at cycle 11 ,linearization is at the first cycle, then what should I do now?<br>
Prof. answered :<br><div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Probably due to the -in1new 3 switch<br>
<br>
Continue with -in1orig; but try to identify the problem by inspecting<br>
case.in1 (probably the energies of a LO and APW for the same l are too close).<br></blockquote><div> </div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
the error now is : <br></blockquote><div> </div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Cholesky INFO = 6658</blockquote><div>
</div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.</blockquote><div><br>the number of INFO is different from the previous . Would you please tell me how to solve this problem?<br>
Thanks in advance<br><br></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">> ------------------------------------------------------------------------<br>
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<br>
P.Blaha<br>
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<font color="#888888">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
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