<div dir="ltr"><div dir="ltr">On Tue, Jun 8, 2021 at 9:32 PM John Stoppelman <<a href="mailto:jstoppelman@comcast.net">jstoppelman@comcast.net</a>> wrote:<br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
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<span style="font-family:helvetica;font-size:12pt">Thank you for the advice, I was using an older version of the code (6.2.1). I don't receive the same error when running with Quantum ESPRESSO 6.7, so whatever was wrong must have been fixed.</span></div></div></blockquote><div><br></div><div>not necessarily so, unfortunately. That error sometimes is real and reproducible, (S matrix is _really not_ positive definite), sometimes is due to numerical noise and is erratic.</div><div><br></div><div>Paolo</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="font-size:12pt;font-family:helvetica,arial,sans-serif;color:rgb(51,51,51)">
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<span style="font-family:helvetica;font-size:12pt">From,</span>
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<span style="font-family:helvetica;font-size:12pt">John Stoppelman</span>
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On 06/08/2021 9:32 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:
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If the structure is correct and pseudopotentials reasonably good, there isn't much that can be done. You may want to use "ParO" or "PPCG" diagonalization instead of "cg" that is very slow.
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Paolo
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On Mon, Jun 7, 2021 at 6:44 PM John Stoppelman <
<a href="mailto:jstoppelman@comcast.net" target="_blank">jstoppelman@comcast.net</a>> wrote:
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<span style="font-family:helvetica;font-size:12pt">Hello,</span>
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<span style="font-family:helvetica;font-size:12pt">I am running a vc-relax calculation for a crystal structure, and I'm trying to compare the results between PBE and PBEsol. The SCF converges with PBE using the default Davidson diagonalization. When I switch to PBEsol pseudopotentials from the PSlibary, I receive the error: </span>
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Error in routine cdiaghg (797):
<br>S matrix not positive definite
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When I switch the diagonalization method to 'cg', the calculation converges as normal, however. Are there any settings I can try in order to use PBEsol with the Davidson diagonalization for the SCF? I have attached my input file.
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Thank you for any potential help.
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
<br>Phone +39-0432-558216, fax +39-0432-558222
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>