<div>Thank you for your response, Jürg! I've read this slide, but it is about ALMO, not BLW.</div><div>Do you know whether the official CP2K code includes the BLW-EDA routine? </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, September 12, 2023 at 4:58:13 PM UTC+8 Jürg Hutter wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi maybe this helps, although it is some years old. <a href="https://pc2.uni-paderborn.de/fileadmin/pc2/cp2k_workshop/almo.pdf" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://pc2.uni-paderborn.de/fileadmin/pc2/cp2k_workshop/almo.pdf&source=gmail&ust=1694788601033000&usg=AOvVaw0OQ_jfUH1kTkxI7zT4zio3">https://pc2.uni-paderborn.de/fileadmin/pc2/cp2k_workshop/almo.pdf</a> regards JH ________________________________________ 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 ghifi37 <<a href data-email-masked rel="nofollow">ghi...@gmail.com</a>> Sent: Saturday, September 9, 2023 4:36 PM To: cp2k Subject: [CP2K:19238] Re: About the Block Localized Wave Functions in CP2K I checked the CP2K literature "CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations", and found: [Screenshot from 2023-09-09 22-32-33.png] [Screenshot from 2023-09-09 22-34-35.png] Does it mean that CP2K supports BLW-EDA officially? On Saturday, September 9, 2023 at 9:02:18 PM UTC+8 ghifi37 wrote: Hello all, It's said that the energy decomposition analysis based on block localized wave functions (BLW-EDA) has been implemented in CP2K in the literature "Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions(DOI: 10.1021/acs.jctc.8b00957)". However, I failed to find anything about BLW-EDA in the CP2K manual or groups except something about ALMO. Would you please advise me on some keywords about BLW-EDA in the input file for CP2K? Anything is welcome! -- 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><mailto:<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/1fb5de24-7c6e-4080-af1e-f9620e181ae8n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/1fb5de24-7c6e-4080-af1e-f9620e181ae8n%2540googlegroups.com&source=gmail&ust=1694788601034000&usg=AOvVaw24Mm7Gr5lZjmzf04KzeWT8">https://groups.google.com/d/msgid/cp2k/1fb5de24-7c6e-4080-af1e-f9620e181ae8n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/1fb5de24-7c6e-4080-af1e-f9620e181ae8n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/1fb5de24-7c6e-4080-af1e-f9620e181ae8n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1694788601034000&usg=AOvVaw0BxG6c0Vml1j-9g6zEGLmD">https://groups.google.com/d/msgid/cp2k/1fb5de24-7c6e-4080-af1e-f9620e181ae8n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </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/f0c2ec06-9139-49d5-9089-bae69a7af99en%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f0c2ec06-9139-49d5-9089-bae69a7af99en%40googlegroups.com</a>.