<br>Hi Matthias,<br>I set EPS_CHECK_DIAG 1.0E-11 and the error message disappeared as you explained well.<br><br>However it seems that the calculation is not going to converge.<br>The convergence trend seems to fluctuate:<div><br></div><div> SCF WAVEFUNCTION OPTIMIZATION<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> 1 NoMix/Diag. 0.20E+00 11.8 1.57782303 -12112.9546849296 -1.21E+04<br> 2 Broy./Diag. 0.20E+00 12.6 1.41360797 -11797.5697037240 3.15E+02<br> 3 Broy./Diag. 0.20E+00 14.2 0.25182412 -11489.7633872347 3.08E+02<br> 4 Broy./Diag. 0.20E+00 12.9 0.78921329 -11770.1909876298 -2.80E+02<br> 5 Broy./Diag. 0.20E+00 12.2 0.02495328 -12105.7026546609 -3.36E+02<br> 6 Broy./Diag. 0.20E+00 20.4 0.10050094 -12074.9945814569 3.07E+01<br> 7 Broy./Diag. 0.20E+00 12.9 0.36472368 -12057.6032668533 1.74E+01<br> 8 Broy./Diag. 0.20E+00 12.1 0.41426274 -12072.3337582537 -1.47E+01<br> 9 Broy./Diag. 0.20E+00 12.3 0.41888055 -12067.4117721744 4.92E+00<br> 10 Broy./Diag. 0.20E+00 13.2 0.70632482 -12066.9683175127 4.43E-01<br> 11 Broy./Diag. 0.20E+00 13.0 0.71565022 -12069.6475077398 -2.68E+00<br> 12 Broy./Diag. 0.20E+00 12.6 0.54382315 -12069.1244959188 5.23E-01<br> 13 Broy./Diag. 0.20E+00 12.4 0.68939824 -12070.4523252565 -1.33E+00<br> 14 Broy./Diag. 0.20E+00 12.4 0.73493250 -12069.0342452558 1.42E+00<br> 15 Broy./Diag. 0.20E+00 12.4 0.64958350 -12066.5955586108 2.44E+00<br> 16 Broy./Diag. 0.20E+00 12.9 0.69876539 -12072.6509204338 -6.06E+00<br> 17 Broy./Diag. 0.20E+00 12.4 0.77842504 -12067.6896625706 4.96E+00<br> 18 Broy./Diag. 0.20E+00 13.1 0.79283007 -12072.0757883317 -4.39E+00<br> 19 Broy./Diag. 0.20E+00 12.4 0.72864053 -12069.9443917448 2.13E+00<br> 20 Broy./Diag. 0.20E+00 12.4 0.32785384 -12069.8817941743 6.26E-02<br> 21 Broy./Diag. 0.20E+00 12.2 0.33745691 -12069.4724482699 4.09E-01<br> 22 Broy./Diag. 0.20E+00 12.4 0.20665399 -12069.5707374969 -9.83E-02<br> 23 Broy./Diag. 0.20E+00 12.3 0.13581078 -12069.6614190297 -9.07E-02<br> 24 Broy./Diag. 0.20E+00 12.2 0.22245885 -12069.1517118246 5.10E-01<br> 25 Broy./Diag. 0.20E+00 12.4 0.28250064 -12069.4242582399 -2.73E-01<br> 26 Broy./Diag. 0.20E+00 12.8 0.31289661 -12069.4965982763 -7.23E-02<br> 27 Broy./Diag. 0.20E+00 13.2 0.53496059 -12069.6103152554 -1.14E-01<br> 28 Broy./Diag. 0.20E+00 14.4 0.68115210 -12069.5427850322 6.75E-02<br> 29 Broy./Diag. 0.20E+00 12.2 0.42839820 -12069.6998749921 -1.57E-01<br> 30 Broy./Diag. 0.20E+00 12.2 0.67640893 -12069.5517145971 1.48E-01<br> 31 Broy./Diag. 0.20E+00 12.2 0.68028748 -12069.9994654634 -4.48E-01<br> 32 Broy./Diag. 0.20E+00 12.5 0.68092524 -12069.8506980908 1.49E-01<br> 33 Broy./Diag. 0.20E+00 12.7 0.68888976 -12069.9515968985 -1.01E-01<br> 34 Broy./Diag. 0.20E+00 12.8 0.71456661 -12070.0858438011 -1.34E-01<br> 35 Broy./Diag. 0.20E+00 12.1 0.54940456 -12069.2826493857 8.03E-01<br> 36 Broy./Diag. 0.20E+00 15.1 0.48099143 -12069.4336214508 -1.51E-01<br> 37 Broy./Diag. 0.20E+00 12.4 0.70033134 -12069.8568175002 -4.23E-01<br> 38 Broy./Diag. 0.20E+00 12.2 0.76165647 -12069.3821233296 4.75E-01<br> 39 Broy./Diag. 0.20E+00 12.2 0.77561761 -12070.9994983897 -1.62E+00<br> 40 Broy./Diag. 0.20E+00 12.3 0.27565142 -12069.7007077377 1.30E+00<br> 41 Broy./Diag. 0.20E+00 12.2 0.37718068 -12069.7530767847 -5.24E-02<br> 42 Broy./Diag. 0.20E+00 12.4 0.68709458 -12069.4087953477 3.44E-01<br> 43 Broy./Diag. 0.20E+00 12.3 0.69090408 -12069.5050895074 -9.63E-02<br> 44 Broy./Diag. 0.20E+00 13.1 0.34318825 -12069.6293399946 -1.24E-01<br> 45 Broy./Diag. 0.20E+00 12.2 0.59006667 -12069.2824410920 3.47E-01<br> 46 Broy./Diag. 0.20E+00 12.4 0.61663497 -12069.1779666702 1.04E-01<br> 47 Broy./Diag. 0.20E+00 12.6 0.68781003 -12069.8314905189 -6.54E-01<br> 48 Broy./Diag. 0.20E+00 14.8 0.34002497 -12069.4389808667 3.93E-01<br> 49 Broy./Diag. 0.20E+00 12.3 0.43380612 -12069.2342180512 2.05E-01<br> 50 Broy./Diag. 0.20E+00 12.2 0.48974494 -12069.4600239474 -2.26E-01<br> 51 Broy./Diag. 0.20E+00 12.2 0.52902480 -12069.5958945930 -1.36E-01<br> 52 Broy./Diag. 0.20E+00 12.7 0.70310679 -12069.5621772392 3.37E-02<br> 53 Broy./Diag. 0.20E+00 11.7 0.77326279 -12070.9493992326 -1.39E+00<br> 54 Broy./Diag. 0.20E+00 12.5 0.55211605 -12069.4857481900 1.46E+00<br> 55 Broy./Diag. 0.20E+00 12.2 0.71887815 -12069.3050131097 1.81E-01<br> 56 Broy./Diag. 0.20E+00 21.8 0.78078759 -12070.8738934380 -1.57E+00<br> 57 Broy./Diag. 0.20E+00 12.3 0.67029544 -12069.3275611236 1.55E+00<br> 58 Broy./Diag. 0.20E+00 32.2 0.68173175 -12069.3315225156 -3.96E-03<br> 59 Broy./Diag. 0.20E+00 13.1 0.57557628 -12069.5408402139 -2.09E-01<br> 60 Broy./Diag. 0.20E+00 14.0 0.74206044 -12070.2233113272 -6.82E-01<br> 61 Broy./Diag. 0.20E+00 12.9 0.77332972 -12070.6147998010 -3.91E-01<br> 62 Broy./Diag. 0.20E+00 15.3 0.60099968 -12069.0659942277 1.55E+00<br> 63 Broy./Diag. 0.20E+00 12.0 0.26534197 -12069.3271646553 -2.61E-01<br> 64 Broy./Diag. 0.20E+00 39.0 0.38381639 -12069.3196972190 7.47E-03<br> 65 Broy./Diag. 0.20E+00 18.0 0.26300017 -12069.5387984216 -2.19E-01<br> 66 Broy./Diag. 0.20E+00 14.7 0.67682381 -12069.5582343327 -1.94E-02<br> 67 Broy./Diag. 0.20E+00 12.3 0.72635656 -12069.5620901773 -3.86E-03<br> 68 Broy./Diag. 0.20E+00 16.2 0.77880400 -12071.0048997946 -1.44E+00<br> 69 Broy./Diag. 0.20E+00 12.4 0.67701896 -12069.0690017312 1.94E+00<br> 70 Broy./Diag. 0.20E+00 34.2 0.69418475 -12069.4165512034 -3.48E-01<br> 71 Broy./Diag. 0.20E+00 12.3 0.68193498 -12069.6086297294 -1.92E-01<br> 72 Broy./Diag. 0.20E+00 12.5 0.42383830 -12069.4563307056 1.52E-01<br> 73 Broy./Diag. 0.20E+00 13.9 0.39189096 -12069.5661020794 -1.10E-01<br> 74 Broy./Diag. 0.20E+00 12.3 0.38183413 -12069.3261945934 2.40E-01<br> 75 Broy./Diag. 0.20E+00 12.2 0.55184257 -12069.5290885066 -2.03E-01<br> 76 Broy./Diag. 0.20E+00 14.7 0.56259588 -12069.1786477204 3.50E-01<br> 77 Broy./Diag. 0.20E+00 12.3 0.42264954 -12069.4927775425 -3.14E-01<br> 78 Broy./Diag. 0.20E+00 12.2 0.74392656 -12069.6745274518 -1.82E-01<br> 79 Broy./Diag. 0.20E+00 14.0 0.78051258 -12071.0084051210 -1.33E+00<br> 80 Broy./Diag. 0.20E+00 12.0 0.73690904 -12070.0706938456 9.38E-01<br> 81 Broy./Diag. 0.20E+00 11.7 0.69624401 -12069.6341864935 4.37E-01<br> 82 Broy./Diag. 0.20E+00 14.4 0.35544053 -12069.8330793807 -1.99E-01<br> 83 Broy./Diag. 0.20E+00 12.4 0.38658794 -12069.5812834376 2.52E-01<br> 84 Broy./Diag. 0.20E+00 12.5 0.53194157 -12069.3739457378 2.07E-01<br> 85 Broy./Diag. 0.20E+00 12.0 0.55550700 -12069.3167826088 5.72E-02<br> 86 Broy./Diag. 0.20E+00 13.0 0.52536544 -12069.4797691615 -1.63E-01<br> 87 Broy./Diag. 0.20E+00 17.3 0.69464873 -12069.9776249894 -4.98E-01<br> 88 Broy./Diag. 0.20E+00 12.0 0.66386280 -12069.9640794446 1.35E-02<br> 89 Broy./Diag. 0.20E+00 12.1 0.68288197 -12069.5679812305 3.96E-01<br> 90 Broy./Diag. 0.20E+00 12.3 0.71954305 -12069.6175154288 -4.95E-02<br> 91 Broy./Diag. 0.20E+00 12.9 0.71678747 -12069.8101325965 -1.93E-01<br> 92 Broy./Diag. 0.20E+00 12.1 0.60835761 -12069.6290091166 1.81E-01<br> 93 Broy./Diag. 0.20E+00 12.5 0.52270230 -12069.5848741246 4.41E-02<br> 94 Broy./Diag. 0.20E+00 17.7 0.42724157 -12070.0159615959 -4.31E-01<br> 95 Broy./Diag. 0.20E+00 11.8 0.48905163 -12069.5231437070 4.93E-01<br> 96 Broy./Diag. 0.20E+00 12.2 0.27994716 -12069.6287649712 -1.06E-01<br> 97 Broy./Diag. 0.20E+00 12.5 0.21160848 -12069.9946266833 -3.66E-01<br> ....</div><div>I attach the input.</div><div><br>Would you have any advice?<br></div><div><br></div><div>Thanks </div><div><br></div><div>Alberto </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 22 dicembre 2022 alle 15:54:18 UTC+1 alberto ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Hi Matthias</div><div><br></div>Thank you so much for your help.<br><br>Alberto<br><br><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:<br></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>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Hi Alberto<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">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" rel="nofollow" target="_blank" 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=1672234973839000&usg=AOvVaw2aM49YwRY-Wu31ibUwN13o">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.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt">
<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of alberto <<a rel="nofollow">albesan...@gmail.com</a>><br>
<b>Date: </b>Wednesday, 21 December 2022 at 22:29<br>
<b>To: </b>cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:18240] PDOS calculation<u></u><u></u></span></p>
</div>
<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<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><br>
Alberto<u></u><u></u></span></p>
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