<div>Hi Matthias</div><div> </div>Thank you so much for your help. Alberto <div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 22 dicembre 2022 alle 11:56:10 UTC+1 Matthias Krack ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi Alberto 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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html%23EPS_CHECK_DIAG&source=gmail&ust=1671807066745000&usg=AOvVaw3vT1dcwBatYxOxvpVj15jl">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. HTH Matthias</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of alberto <<a href data-email-masked rel="nofollow">albesan...@gmail.com</a>> Date: Wednesday, 21 December 2022 at 22:29 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18240] PDOS calculation </div> Hello cp2k users, I tried running a density of states (PDOS) calculation. It's my first attempt. Opening the output file with emacs I read the following message: "The eigenvectors returned by SYEVD are not orthonormal Matrix element (374, 2305) = .000000000002181 The deviation from the expected value 0 is 2.181E-12" For the calculation I used an optimized geometry with PBE functional. I attach input and output. Does anyone have any advice for me? Thanks <div> Alberto </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5c5fa976-6929-4919-a36f-e5c0f290bf94n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/5c5fa976-6929-4919-a36f-e5c0f290bf94n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1671807066746000&usg=AOvVaw1J6YjSlYU_Wigf8z2oiBk0">https://groups.google.com/d/msgid/cp2k/5c5fa976-6929-4919-a36f-e5c0f290bf94n%40googlegroups.com</a>. </div> </div> </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/16d9e618-9866-4f7f-a641-19e4c42f9d17n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/16d9e618-9866-4f7f-a641-19e4c42f9d17n%40googlegroups.com</a>.