<div>I tested this on a newer CP2K version (2022.1 Development Version, git:5bb27df), and the output is still absent. <br></div><div>I shifted to a toy problem (much looser convergence criteria) to get the EDA on two water molecules (Slide 94 of https://pc2.uni-paderborn.de/fileadmin/pc2/cp2k_workshop/almo.pdf) but to no success. Attaching the input and output files for reference.<br></div><div><br></div><div>Thanks in advance.</div><div>Best,</div><div>Ankit<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, August 12, 2022 at 10:38:35 AM UTC-5 Ankit Gautam 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>Sharing the code snippet (as taken from the article) regarding the ALMO_SCF section:</div><div><br></div><span style="font-family:Courier New"> &ALMO_SCF<br> &ANALYSIS T<br> FROZEN_MO_ENERGY_TERM SUBLATTICE<br> &PRINT<br> &ALMO_EDA_CT<br> FILENAME ct_energy_terms<br> &END ALMO_EDA_CT<br> &ALMO_CTA<br> FILENAME charge_terms<br> &END ALMO_CTA<br> &END PRINT<br> &END ANALYSIS<br> EPS_FILTER 1.0E-7 ! 1.0E-8<br> ALMO_ALGORITHM DIAG<br> ALMO_SCF_GUESS MOLECULAR<br> &ALMO_OPTIMIZER_DIIS<br> MAX_ITER 300<br> EPS_ERROR 5.0E-4<br> N_DIIS 50<br> &END ALMO_OPTIMIZER_DIIS<br> DELOCALIZE_METHOD NONE<br> &END ALMO_SCF</span><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, August 11, 2022 at 4:43:57 PM UTC-5 Ankit Gautam 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">I'm interested in carrying out EDA with ALMO_SCF. When I ask for output in a file, even after successful completion of the calculation no external file is present through <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/ALMO_SCF/ANALYSIS/PRINT/ALMO_CTA.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/ALMO_SCF/ANALYSIS/PRINT/ALMO_CTA.html&source=gmail&ust=1660924913762000&usg=AOvVaw0WM6JmtYAalfUuVd_iDQxZ">ALMO_CTA</a> and <a href="https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/ALMO_SCF/ANALYSIS/PRINT/ALMO_EDA_CT.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/ALMO_SCF/ANALYSIS/PRINT/ALMO_EDA_CT.html&source=gmail&ust=1660924913762000&usg=AOvVaw0rqQAixlvr6o90Fs232yl8">ALMO_EDA_CT</a> tags. <br><br>Can someone help me extract that information from a calculation? Would using a newer CP2K version help me get around this issue?<br><br>--CP2K version and input--<br>Using CP2K 8.2 git:310b7ab<br>The input file was taken from supplementary information from <a href="https://pubs.acs.org/doi/10.1021/acs.jctc.8b00957" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://pubs.acs.org/doi/10.1021/acs.jctc.8b00957&source=gmail&ust=1660924913762000&usg=AOvVaw2QUTyWKjEGlejaHgBaCNdU">https://pubs.acs.org/doi/10.1021/acs.jctc.8b00957</a> with no modification. The file is named <b>S-ALMO_CP2K_input.inp</b><br></blockquote></div></blockquote></div>
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