Hi Josh<div><br /></div><div>The eps_scf for the inner and outer loop are set at different values</div><div><span style="font-size: 16px; caret-color: rgb(64, 64, 64); color: rgb(64, 64, 64); font-family: Lato, proxima-nova, "Helvetica Neue", Arial, sans-serif; background-color: rgb(252, 252, 252);">From the reference manual: Notice that the EPS_SCF of the inner loop also determines the value that can be reached in the outer loop, typically EPS_SCF of the outer loop must be smaller than or equal to EPS_SCF of the inner loop. </span><br /></div><div><br /></div><div><font color="#404040" face="Lato, proxima-nova, Helvetica Neue, Arial, sans-serif" size="3"><span style="caret-color: rgb(64, 64, 64); background-color: rgb(252, 252, 252);">Regards</span></font></div><div><font color="#404040" face="Lato, proxima-nova, Helvetica Neue, Arial, sans-serif" size="3"><span style="caret-color: rgb(64, 64, 64); background-color: rgb(252, 252, 252);">Marcella</span></font></div><div><font color="#404040" face="Lato, proxima-nova, Helvetica Neue, Arial, sans-serif" size="3"><span style="caret-color: rgb(64, 64, 64); background-color: rgb(252, 252, 252);"><br /></span></font></div><div><p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> --------------------------------------------------------</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> max_scf: 25</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> max_scf_history: 0</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> max_diis: 4</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> --------------------------------------------------------</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">eps_sc</span><span style="font-variant-ligatures: no-common-ligatures;">f: 5.00E-07</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">eps_sc</span><span style="font-variant-ligatures: no-common-ligatures;">f_history: 0.00E+00</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> eps_diis: 1.00E-01</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> eps_eigval: 1.00E-05</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> --------------------------------------------------------</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> level_shift [a.u.]: 0.000000</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> --------------------------------------------------------</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Outer loop SCF in use</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> No variables optimised in outer loop</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures; color: rgb(255, 255, 255); background-color: rgb(203, 0, 206);">eps_sc</span><span style="font-variant-ligatures: no-common-ligatures;">f 1.00E-05</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> max_scf 10</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> No outer loop optimization</span></p>
<p style="margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; 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-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> step_size 5.00E-01</span></p><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, August 27, 2025 at 12:48:34 PM UTC+2 edzards...@gmail.com wrote:<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>Dear CP2K comunity,</div><div><br></div><div>I was running a single-point energy calculation with PBE0 on MOF5 with a hydrogen molecule inside. Somehow, after the third outer SCF loop, the calculation seems to have converged. But the next line clearly states that it failed.</div><div><br></div><div> outer SCF iter = 3 RMS gradient = 0.58E-05 energy = -1195.0423806694<br> outer SCF loop converged in 3 iterations or 75 steps<br><br><br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ SCF run NOT converged. To continue the calculation regardless, *<br> * | please set the keyword IGNORE_CONVERGENCE_FAILURE. *<br> * O/| *<br> * /| | *<br> * / \ qs_scf.F:611 *<br> *******************************************************************************</div><div><br></div><div>I was wondering why this happens. Additionally, I get an error message from Slurm, and I assume that this might cause the problem.</div><div><br></div><div>--------------------------------------------------------------------------<br>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br>--------------------------------------------------------------------------<br>[c0365:144409] 191 more processes have sent help message help-mpi-api.txt / mpi-abort<br>[c0365:144409] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages</div><div><br></div><div>The Slurm script, the error, and also CP2K in- and output files are attached. Any help is appreciated. Also, if more information is needed, I am happy to provide it.</div><div><br></div><div>Thank you very much, and all the best</div><div>Josh</div></blockquote></div>
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