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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Alberto<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">These warnings appear only if you compile CP2K with the -D__CHECK_DIAG flag which is part of CP2K’s sanity checks or if you set the input parameter
<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#EPS_CHECK_DIAG">EPS_CHECK_DIAG</a> to a value larger than zero using a CP2K binary compiled without that flag. The default threshold value for a warning is 5.0E-14 and if the deviation is 100 times
larger, an error message is printed and the run is aborted. You get a deviation of 6.0E-12 which is just above that limit for an abort. I suggest to set a larger threshold value for EPS_CHECK_DIAG, because a numerical deviation of about 1.0E-11 is still not
serious. Alternatively, you can compile CP2K without the -D__CHECK_DIAG flag to get rid of these warnings completely by default, but with the option to activate that check via the EPS_CHECK_DIAG keyword explicitly.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of alberto <albesantonocito@gmail.com><br>
<b>Date: </b>Wednesday, 21 December 2022 at 22:29<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:18240] PDOS calculation<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello cp2k users,<br>
I tried running a density of states (PDOS) calculation.<br>
It's my first attempt.<br>
Opening the output file with emacs I read the following message:<br>
"The eigenvectors returned by SYEVD are not orthonormal<br>
Matrix element (374, 2305) = .000000000002181<br>
The deviation from the expected value 0 is 2.181E-12"<br>
<br>
For the calculation I used an optimized geometry with PBE functional.<br>
<br>
I attach input and output.<br>
<br>
Does anyone have any advice for me?<br>
<br>
Thanks<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><br>
Alberto<o:p></o:p></span></p>
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