{"id":909,"date":"2024-08-25T09:10:27","date_gmt":"2024-08-25T09:10:27","guid":{"rendered":"https:\/\/doublelayer.eu\/vilab\/?p=909"},"modified":"2024-08-25T09:12:37","modified_gmt":"2024-08-25T09:12:37","slug":"some-tests-with-gfn2-xtb","status":"publish","type":"post","link":"https:\/\/doublelayer.eu\/vilab\/2024\/08\/25\/some-tests-with-gfn2-xtb\/","title":{"rendered":"Some tests with GFN2-xTB"},"content":{"rendered":"\n<p>GFN2-xTB <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.8b01176\">[10.1021\/acs.jctc.8b01176<\/a>] is a strange model. I have been testing GFN1 and GFN2 on OOH adsorption on Pt(111). GFN1 from TBLITE with ASE works well. It converges and optimizes to meaningful structures. GFN2 however behaves odd in terms of convergence and optimization. For instance, O\u2013H bond becomes broken. I have tested GFN2 also with xtb, for which the input is quite complicated in comparison to ASE inputs. Anyway, it worked only when I specified the periodic conditions in both xtb.inp and Pt-OOH.coord files. Then I executed xtb like this:<\/p>\n\n\n\n<pre class=\"wp-block-preformatted\">xtb Pt-OOH.coord --gfn2 --tblite --opt --periodic --input xtb.inp<\/pre>\n\n\n<div class=\"wp-block-image\">\n<figure class=\"aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"295\" height=\"272\" src=\"https:\/\/doublelayer.eu\/vilab\/wp-content\/uploads\/2024\/08\/slide1.gif\" alt=\"\" class=\"wp-image-910\"\/><figcaption class=\"wp-element-caption\">Optimization of Pt(111)\u2013OOH with GFN2-xTB (xtb) resulting in O\u2013H bond dissociation.<\/figcaption><\/figure><\/div>\n\n\n<p>P.S. You can see that Pt(111) surface corrugates in case of my 2\u00d72 model. For wider models, the surface remains flat.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>GFN2-xTB [10.1021\/acs.jctc.8b01176] is a strange model. I have been testing GFN1 and GFN2 on OOH adsorption on Pt(111). GFN1 from TBLITE with ASE works well. It converges and optimizes to meaningful structures. GFN2 however behaves odd in terms of convergence and optimization. For instance, O\u2013H bond becomes broken. I have tested GFN2 also with xtb,&hellip; <a class=\"read-more\" href=\"https:\/\/doublelayer.eu\/vilab\/2024\/08\/25\/some-tests-with-gfn2-xtb\/\">Read More<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[12,40],"tags":[34],"class_list":["post-909","post","type-post","status-publish","format-standard","hentry","category-know-how","category-opensource","tag-software"],"_links":{"self":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/909","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/comments?post=909"}],"version-history":[{"count":3,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/909\/revisions"}],"predecessor-version":[{"id":913,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/909\/revisions\/913"}],"wp:attachment":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/media?parent=909"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/categories?post=909"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/tags?post=909"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}