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Could you provide me with the correct one? \n\n   NH3-mol-crystal\n \n \n4.962164 0.000000 0.000000 \n0.000000 4.962164 0.000000 \n0.000000 0.000000 4.962164 …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":30,"name":"error","slug":"error"}],"tags_descriptions":{},"views":63,"like_count":0,"has_summary":false,"last_poster_username":"Fabian_Peschel","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":14710,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":22900,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"transport and ptical properties using hybrid functionals?","id":64741,"title":"transport and ptical properties using hybrid functionals?","slug":"transport-and-ptical-properties-using-hybrid-functionals","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-07-27T15:07:00.442Z","last_posted_at":"2025-07-27T15:07:00.530Z","bumped":true,"bumped_at":"2025-07-27T15:07:00.530Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"is it posible to calculate the transport and optical properties?","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":19,"like_count":0,"has_summary":false,"last_poster_username":"SMeza","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":23394,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"GGA inconsistent with non-collinear magnetism","id":63862,"title":"GGA inconsistent with non-collinear magnetism","slug":"gga-inconsistent-with-non-collinear-magnetism","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-06-04T18:20:30.987Z","last_posted_at":"2025-06-04T18:20:31.150Z","bumped":true,"bumped_at":"2025-06-04T18:20:31.150Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear exciting devs and users, \nI’m getting this message on WARNINGS.OUT for exciting neon-21: \n\nGGA inconsistent with non-collinear magnetism \n\nBut I’m following the spin-orbit tutorial and the results seem to be correct…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":39,"like_count":0,"has_summary":false,"last_poster_username":"gerson","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":19111,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Is GW Calculation for 2D Materials Possible with exciting in the Current Version?","id":63232,"title":"Is GW Calculation for 2D Materials Possible with exciting in the Current Version?","slug":"is-gw-calculation-for-2d-materials-possible-with-exciting-in-the-current-version","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-04-27T18:49:07.978Z","last_posted_at":"2025-04-27T18:49:08.087Z","bumped":true,"bumped_at":"2025-04-27T18:49:08.087Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello everyone, \nI would like to ask the developers of exciting: is it currently possible to perform GW calculations for 2D materials with Exciting? When I set cutofftype to 2d, I encounter the following error: \n\n“GW in …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":43,"like_count":0,"has_summary":false,"last_poster_username":"sareh","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":19418,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Momentum matrix elements for a given k point","id":63200,"title":"Momentum matrix elements for a given k point","slug":"momentum-matrix-elements-for-a-given-k-point","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-04-26T02:30:02.859Z","last_posted_at":"2025-04-26T04:04:03.908Z","bumped":true,"bumped_at":"2025-04-26T04:04:03.908Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"If I understood the code correctly, the properties/momentummatrix call will run the calculation of momentum matrix elements over the k-grid set by the groundstate calculation. 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Is the option @scrcoul/subgrid_q0 available for GW calculations? I noticed it in one of the exciting team’s input files for the MoS2 calculations, but …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":22,"like_count":0,"has_summary":false,"last_poster_username":"sareh","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":19418,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Degeneracy of the Top Valence Bands in GW for Si with SOC","id":62835,"title":"Degeneracy of the Top Valence Bands in GW for Si with SOC","slug":"degeneracy-of-the-top-valence-bands-in-gw-for-si-with-soc","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-04-06T07:51:48.722Z","last_posted_at":"2025-04-06T07:51:48.841Z","bumped":true,"bumped_at":"2025-04-06T07:51:48.841Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi everyone, \nI performed GW calculations for Si using the same input parameters as in the reference dataset NOMAD, but with spin-orbit coupling (SOC) included. \nAs expected, the top valence band should not be degenerate…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":23,"like_count":0,"has_summary":false,"last_poster_username":"sareh","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":19418,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Make mpi error with gfortran10+","id":59933,"title":"Make mpi error with gfortran10+","slug":"make-mpi-error-with-gfortran10","posts_count":4,"reply_count":2,"highest_post_number":4,"image_url":null,"created_at":"2024-12-30T10:08:34.230Z","last_posted_at":"2025-02-11T21:05:29.533Z","bumped":true,"bumped_at":"2025-02-11T21:05:29.533Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello everyone, \nI’m trying building the mpi using MPI and Fortran 10+ , but I’ve faced the following compilation errors: \n/usr/bin/ld: cannot find -lmpi_usempif08: Datei oder Verzeichnis nicht gefunden \n/usr/bin/ld: can…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":72,"like_count":0,"has_summary":false,"last_poster_username":"abuccheri","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":19418,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":11460,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Errror LiF tutorial not writing out EXCITON nor EPSILON","id":59909,"title":"Errror LiF tutorial not writing out EXCITON nor EPSILON","slug":"errror-lif-tutorial-not-writing-out-exciton-nor-epsilon","posts_count":3,"reply_count":1,"highest_post_number":4,"image_url":null,"created_at":"2024-12-29T02:03:33.176Z","last_posted_at":"2025-02-11T21:03:29.958Z","bumped":true,"bumped_at":"2025-02-11T21:03:29.958Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am trying to run the LiF BSE tutorial on exciting-neon. 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I’m wondering if there is a way…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":31,"like_count":0,"has_summary":false,"last_poster_username":"NoraT","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":19693,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Exciting software for calculating SHG","id":56947,"title":"Exciting software for calculating SHG","slug":"exciting-software-for-calculating-shg","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2024-08-04T10:29:59.142Z","last_posted_at":"2024-08-04T10:29:59.237Z","bumped":true,"bumped_at":"2024-08-04T10:29:59.237Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear everyone, \nI’m unable to match the data in the literature (PHYSICAL REVIEW RESEARCH 4, L022022 (2022)) when using exciting to calculate SHG. This is my input file, which is used to calculate the result with a broade…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":45,"like_count":0,"has_summary":false,"last_poster_username":"jiang1","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":16281,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Electron-Phonon from Exciting Code","id":42060,"title":"Electron-Phonon from Exciting Code","slug":"electron-phonon-from-exciting-code","posts_count":5,"reply_count":3,"highest_post_number":5,"image_url":null,"created_at":"2022-05-04T15:00:24.984Z","last_posted_at":"2024-07-15T18:33:31.666Z","bumped":true,"bumped_at":"2024-07-15T18:33:31.666Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear all, \nI would be grateful if someone could point me to examples and/or tutorials for calculation of the electron-phonon matrix elements and coupling using the Exciting code. \nMany thanks. \nOmololu Akin-Ojo \nICTP-EAI…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":565,"like_count":1,"has_summary":false,"last_poster_username":"Miroslav_Ilias","category_id":47,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":10751,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":15575,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":13081,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":14394,"primary_group_id":null,"flair_group_id":null}]}]}}