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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Bartosz<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" 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">I cannot reproduce the behavior which you observe running your input using CP2K release 2024.1.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">You can try the
<a href="https://github.com/cp2k/cp2k/releases/download/v2024.1/cp2k-2024.1-Linux-gnu-x86_64.ssmp">
precompiled CP2K binary for 2024.1</a> for a check if it runs the input on your system as expected. If yes, you have probably a mis-compiled CP2K 2024.1 version.<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">Best<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="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of bartosz mazur <bamaz.97@gmail.com><br>
<b>Date: </b>Tuesday, 3 September 2024 at 15:35<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:20655] DIIS does not turn on<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hi, <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I have encountered a rather frustrating issue where DIIS does not automatically turn on when the desired convergence is reached (in step 7). After installing CP2K 2024.1, I tried to run AIMD simulation, which
with CP2K 8.1 the same input ran without issue. I used exactly the same input file.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">An example of a SCF loop with CP2K 2024.1:
<br>
<br>
```<o:p></o:p></p>
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<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black">SCF WAVEFUNCTION OPTIMIZATION<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;min-height:13px">
<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Step Update method Time Convergence Total energy Change<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> ------------------------------------------------------------------------------<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 1 P_Mix/Diag. 0.40E+00 1.1 1.91814519 -1188.7970620307 -1.19E+03<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 2 P_Mix/Diag. 0.40E+00 1.3 0.98986197 -1189.4701518001 -6.73E-01<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 3 P_Mix/Diag. 0.40E+00 1.3 0.60073380 -1189.6945238284 -2.24E-01<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 4 P_Mix/Diag. 0.40E+00 1.3 0.35995489 -1189.7984103823 -1.04E-01<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 5 P_Mix/Diag. 0.40E+00 1.3 0.21792231 -1189.8550833041 -5.67E-02<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 6 P_Mix/Diag. 0.40E+00 1.3 0.13135123 -1189.8888159329 -3.37E-02<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 7 P_Mix/Diag. 0.40E+00 1.2 0.07862649 -1189.9096517910 -2.08E-02<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 8 P_Mix/Diag. 0.40E+00 1.3 0.04836807 -1189.9227497558 -1.31E-02<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 9 P_Mix/Diag. 0.40E+00 1.3 0.02784877 -1189.9310560584 -8.31E-03<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 10 P_Mix/Diag. 0.40E+00 1.3 0.01987283 -1189.9363608679 -5.30E-03<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 11 P_Mix/Diag. 0.40E+00 1.2 0.01731675 -1189.9397735353 -3.41E-03<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 12 P_Mix/Diag. 0.40E+00 1.2 0.01637086 -1189.9419886052 -2.22E-03<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 13 P_Mix/Diag. 0.40E+00 1.3 0.01481834 -1189.9434418027 -1.45E-03<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 14 P_Mix/Diag. 0.40E+00 1.2 0.01359559 -1189.9444078396 -9.66E-04<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 15 P_Mix/Diag. 0.40E+00 1.2 0.01250982 -1189.9450595353 -6.52E-04<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 16 P_Mix/Diag. 0.40E+00 1.3 0.01131989 -1189.9455068204 -4.47E-04<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 17 P_Mix/Diag. 0.40E+00 1.3 0.01044539 -1189.9458192127 -3.12E-04<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 18 P_Mix/Diag. 0.40E+00 1.3 0.00944876 -1189.9460416382 -2.22E-04<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 19 P_Mix/Diag. 0.40E+00 1.3 0.00864908 -1189.9462028251 -1.61E-04<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 20 P_Mix/Diag. 0.40E+00 1.2 0.00781462 -1189.9463218009 -1.19E-04<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 21 P_Mix/Diag. 0.40E+00 1.2 0.00711763 -1189.9464109666 -8.92E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 22 P_Mix/Diag. 0.40E+00 1.2 0.00642320 -1189.9464788152 -6.78E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 23 P_Mix/Diag. 0.40E+00 1.2 0.00583103 -1189.9465310355 -5.22E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 24 P_Mix/Diag. 0.40E+00 1.2 0.00525700 -1189.9465716811 -4.06E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 25 P_Mix/Diag. 0.40E+00 1.2 0.00476147 -1189.9466035603 -3.19E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 26 P_Mix/Diag. 0.40E+00 1.2 0.00428966 -1189.9466287561 -2.52E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 27 P_Mix/Diag. 0.40E+00 1.2 0.00387902 -1189.9466487632 -2.00E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 28 P_Mix/Diag. 0.40E+00 1.2 0.00349293 -1189.9466647295 -1.60E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 29 P_Mix/Diag. 0.40E+00 1.2 0.00315667 -1189.9466775054 -1.28E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 30 P_Mix/Diag. 0.40E+00 1.2 0.00284386 -1189.9466877608 -1.03E-05<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 31 P_Mix/Diag. 0.40E+00 1.2 0.00256866 -1189.9466960047 -8.24E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 32 P_Mix/Diag. 0.40E+00 1.2 0.00231413 -1189.9467026450 -6.64E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 33 P_Mix/Diag. 0.40E+00 1.2 0.00208933 -1189.9467079975 -5.35E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 34 P_Mix/Diag. 0.40E+00 1.2 0.00188255 -1189.9467123173 -4.32E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 35 P_Mix/Diag. 0.40E+00 1.2 0.00169934 -1189.9467158048 -3.49E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 36 P_Mix/Diag. 0.40E+00 1.2 0.00153154 -1189.9467186227 -2.82E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 37 P_Mix/Diag. 0.40E+00 1.2 0.00138247 -1189.9467208997 -2.28E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 38 P_Mix/Diag. 0.40E+00 1.2 0.00124641 -1189.9467227406 -1.84E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 39 P_Mix/Diag. 0.40E+00 1.3 0.00112525 -1189.9467242291 -1.49E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 40 P_Mix/Diag. 0.40E+00 1.2 0.00101498 -1189.9467254329 -1.20E-06<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 41 P_Mix/Diag. 0.40E+00 1.2 0.00091660 -1189.9467264065 -9.74E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 42 P_Mix/Diag. 0.40E+00 1.2 0.00082725 -1189.9467271941 -7.88E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 43 P_Mix/Diag. 0.40E+00 1.3 0.00074740 -1189.9467278312 -6.37E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 44 P_Mix/Diag. 0.40E+00 1.2 0.00067501 -1189.9467283467 -5.15E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 45 P_Mix/Diag. 0.40E+00 1.2 0.00061024 -1189.9467287637 -4.17E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 46 P_Mix/Diag. 0.40E+00 1.2 0.00055159 -1189.9467291011 -3.37E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 47 P_Mix/Diag. 0.40E+00 1.2 0.00049905 -1189.9467293741 -2.73E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 48 P_Mix/Diag. 0.40E+00 1.2 0.00045153 -1189.9467295950 -2.21E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 49 P_Mix/Diag. 0.40E+00 1.2 0.00040891 -1189.9467297738 -1.79E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 50 P_Mix/Diag. 0.40E+00 1.2 0.00037040 -1189.9467299184 -1.45E-07<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;min-height:13px">
<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Leaving inner SCF loop after reaching 50 steps.<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;min-height:13px">
<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;min-height:13px">
<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Electronic density on regular grids: -615.9999998733 0.0000001267<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Core density on regular grids: 615.9999999577 -0.0000000423<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Total charge density on r-space grids: 0.0000000844<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Total charge density g-space grids: 0.0000000844<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;min-height:13px">
<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Overlap energy of the core charge distribution: 0.00003350840629<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Self energy of the core charge distribution: -2632.79426559183366<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Core Hamiltonian energy: 794.81310094682885<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Hartree energy: 947.65216775768943<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Exchange-correlation energy: -299.12920534757234<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Dispersion energy: -0.48856119195414<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;min-height:13px">
<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> Total energy: -1189.94672991843549<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;min-height:13px">
<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> *******************************************************************************<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> * ___ *<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> * / \ *<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> * [ABORT] *<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> * \___/ SCF run NOT converged. To continue the calculation regardless, *<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> * | please set the keyword IGNORE_CONVERGENCE_FAILURE. *<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> * O/| *<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> * /| | *<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> * / \ qs_scf.F:605 *<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> *******************************************************************************<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">```<br>
<br>
And the same with CP2K 8.1:<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<div>
<p class="MsoNormal" style="margin-left:36.0pt">```<o:p></o:p></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black">SCF WAVEFUNCTION OPTIMIZATION<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Step Update method Time Convergence Total energy Change<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> ------------------------------------------------------------------------------<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 1 P_Mix/Diag. 0.40E+00 1.3 1.91814519 -1188.7970620307 -1.19E+03<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 2 P_Mix/Diag. 0.40E+00 1.3 0.98986197 -1189.4701518002 -6.73E-01<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 3 P_Mix/Diag. 0.40E+00 1.3 0.60073380 -1189.6945238285 -2.24E-01<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 4 P_Mix/Diag. 0.40E+00 1.3 0.35995489 -1189.7984103824 -1.04E-01<o:p></o:p></span></p>
<p style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:0cm;margin-left:36.0pt;font-stretch:normal;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal">
<span style="font-size:8.5pt;font-family:Menlo;color:black"> 5 P_Mix/Diag. 0.40E+00 1.3 0.21792231 -1189.8550833041 -5.67E-02<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 6 P_Mix/Diag. 0.40E+00 1.3 0.13135123 -1189.8888159330 -3.37E-02<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 7 P_Mix/Diag. 0.40E+00 1.3 0.07862649 -1189.9096517911 -2.08E-02<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 8 DIIS/Diag. 0.15E-01 1.3 0.04803371 -1189.9227497559 -1.31E-02<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 9 DIIS/Diag. 0.11E-02 1.3 0.00109703 -1189.9467228503 -2.40E-02<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 10 DIIS/Diag. 0.14E-02 1.3 0.00082531 -1189.9467182445 4.61E-06<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 11 DIIS/Diag. 0.65E-03 1.3 0.00066859 -1189.9467276592 -9.41E-06<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 12 DIIS/Diag. 0.40E-03 1.3 0.00030086 -1189.9467290669 -1.41E-06<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 13 DIIS/Diag. 0.35E-04 1.3 0.00005593 -1189.9467305243 -1.46E-06<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 14 DIIS/Diag. 0.62E-04 1.3 0.00003367 -1189.9467305025 2.18E-08<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> 15 DIIS/Diag. 0.13E-04 1.3 0.00000943 -1189.9467305364 -3.39E-08<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> *** SCF run converged in 15 steps ***<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Electronic density on regular grids: -615.9999998732 0.0000001268<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Core density on regular grids: 615.9999999577 -0.0000000423<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Total charge density on r-space grids: 0.0000000844<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Total charge density g-space grids: 0.0000000844<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Overlap energy of the core charge distribution: 0.00003350840629<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Self energy of the core charge distribution: -2632.79426559183366<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Core Hamiltonian energy: 794.81337213105883<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Hartree energy: 947.65193647711760<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Exchange-correlation energy: -299.12924586918939<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Dispersion energy: -0.48856119195414<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Total energy: -1189.94673053639440<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"><o:p> </o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1189.946730536853693<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">```<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">In both cases, `EPS_DIIS` has a default value of 1e-1:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">```<o:p></o:p></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> SCF PARAMETERS Density guess: ATOMIC<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> --------------------------------------------------------<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> max_scf: 50<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> max_scf_history: 0<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> max_diis: 4<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> --------------------------------------------------------<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> eps_scf: 1.00E-05<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> eps_scf_history: 0.00E+00<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> eps_diis: 1.00E-01<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> eps_eigval: 1.00E-05<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> --------------------------------------------------------<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> level_shift [a.u.]: 0.000000<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> --------------------------------------------------------<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> Mixing method: DIRECT_P_MIXING<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> --------------------------------------------------------<o:p></o:p></span></p>
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<span style="font-size:8.5pt;font-family:Menlo;color:black"> No outer SCF<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">``` <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Do you have any tips on what I could check? Could it be a problem of incorrectly compiled code? <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I would really appreciate any help! Input file is in the attachments.<br>
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Best,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Bartosz <o:p></o:p></p>
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