{"users":[{"id":21662,"username":"jy02613508","name":"jy02613508","avatar_template":"/letter_avatar_proxy/v4/letter/j/7993a0/{size}.png","trust_level":0},{"id":16154,"username":"ajjackson","name":"Adam J. Jackson","avatar_template":"/user_avatar/matsci.org/ajjackson/{size}/20181_2.png","trust_level":2},{"id":20188,"username":"avdw","name":"Axel van de Walle","avatar_template":"/user_avatar/matsci.org/avdw/{size}/23651_2.png","trust_level":1},{"id":25216,"username":"Eric1","name":"Eric ","avatar_template":"/user_avatar/matsci.org/eric1/{size}/27104_2.png","trust_level":0},{"id":24953,"username":"suhyeogchoe988","name":"Suhyeok","avatar_template":"/user_avatar/matsci.org/suhyeogchoe988/{size}/26906_2.png","trust_level":0},{"id":23005,"username":"bracerino","name":"Miroslav Lebeda","avatar_template":"/user_avatar/matsci.org/bracerino/{size}/25490_2.png","trust_level":2},{"id":24178,"username":"Joy_Mandal","name":"Joy Mandal","avatar_template":"/user_avatar/matsci.org/joy_mandal/{size}/18329_2.png","trust_level":1},{"id":13871,"username":"AntObi","name":"Anthony","avatar_template":"/user_avatar/matsci.org/antobi/{size}/14320_2.png","trust_level":2},{"id":14163,"username":"rsdmse","name":"Ruoshi Sun","avatar_template":"/user_avatar/matsci.org/rsdmse/{size}/14582_2.png","trust_level":0},{"id":23397,"username":"Quantum","name":"GuoZhu Lei","avatar_template":"/user_avatar/matsci.org/quantum/{size}/25804_2.png","trust_level":1},{"id":20251,"username":"Yedukondalu_Neelam1","name":"Yedukondalu Neelam","avatar_template":"/user_avatar/matsci.org/yedukondalu_neelam1/{size}/22671_2.png","trust_level":1},{"id":24317,"username":"jlucas","name":"Lucasjason","avatar_template":"/letter_avatar_proxy/v4/letter/j/b4bc9f/{size}.png","trust_level":0},{"id":24286,"username":"chenying_shi","name":"chenying shi","avatar_template":"/user_avatar/matsci.org/chenying_shi/{size}/25319_2.png","trust_level":0},{"id":21501,"username":"freshwind","name":"freshwind","avatar_template":"/letter_avatar_proxy/v4/letter/f/46a35a/{size}.png","trust_level":0},{"id":24078,"username":"Meghna_S","name":"Meghna S","avatar_template":"/user_avatar/matsci.org/meghna_s/{size}/18458_2.png","trust_level":0},{"id":24000,"username":"Zian","name":null,"avatar_template":"/letter_avatar_proxy/v4/letter/z/d26b3c/{size}.png","trust_level":0},{"id":13716,"username":"Asif-Iqbal-Bhatti","name":"Aib_em","avatar_template":"/user_avatar/matsci.org/asif-iqbal-bhatti/{size}/14163_2.png","trust_level":1},{"id":23973,"username":"Liverios_Lymperakis","name":"Liverios Lymperakis","avatar_template":"/user_avatar/matsci.org/liverios_lymperakis/{size}/20701_2.png","trust_level":1},{"id":23935,"username":"Daniel1965","name":"","avatar_template":"/user_avatar/matsci.org/daniel1965/{size}/26102_2.png","trust_level":0},{"id":22307,"username":"Siya_Zhu","name":"Siya Zhu","avatar_template":"/user_avatar/matsci.org/siya_zhu/{size}/24724_2.png","trust_level":2},{"id":23755,"username":"yhuang19","name":"Yuchen","avatar_template":"/letter_avatar_proxy/v4/letter/y/977dab/{size}.png","trust_level":1},{"id":22082,"username":"Nawzat_Saadi","name":"Nawzat Saadi","avatar_template":"/user_avatar/matsci.org/nawzat_saadi/{size}/21621_2.png","trust_level":1},{"id":23021,"username":"Joe_Arnold","name":"Joe Arnold","avatar_template":"/user_avatar/matsci.org/joe_arnold/{size}/23127_2.png","trust_level":0},{"id":23135,"username":"goldxingxing","name":"鑫 金","avatar_template":"/user_avatar/matsci.org/goldxingxing/{size}/25475_2.png","trust_level":0},{"id":23314,"username":"gao_zhikai","name":"gao_zhikai","avatar_template":"/letter_avatar_proxy/v4/letter/g/b5ac83/{size}.png","trust_level":0},{"id":23232,"username":"Sigma_12","name":"Sigma 12","avatar_template":"/user_avatar/matsci.org/sigma_12/{size}/18415_2.png","trust_level":1},{"id":23305,"username":"abhishekkt","name":"Abhishek Kumar Thakur","avatar_template":"/user_avatar/matsci.org/abhishekkt/{size}/25621_2.png","trust_level":0},{"id":21594,"username":"anjanatalapatra","name":"anjanatalapatra","avatar_template":"/letter_avatar_proxy/v4/letter/a/d9b06d/{size}.png","trust_level":0},{"id":21704,"username":"yasmina","name":"yasmina","avatar_template":"/letter_avatar_proxy/v4/letter/y/b5e925/{size}.png","trust_level":0},{"id":23112,"username":"Ali_Azarmi","name":"Ali Azarmi","avatar_template":"/user_avatar/matsci.org/ali_azarmi/{size}/25455_2.png","trust_level":0},{"id":23235,"username":"WoongrakSon","name":"","avatar_template":"/user_avatar/matsci.org/woongrakson/{size}/25548_2.png","trust_level":0},{"id":23615,"username":"lacroix.sa","name":"","avatar_template":"/letter_avatar_proxy/v4/letter/l/9fc348/{size}.png","trust_level":1}],"primary_groups":[],"flair_groups":[],"topic_list":{"can_create_topic":false,"more_topics_url":"/c/atat/67?page=1","per_page":30,"top_tags":[{"id":7,"name":"howto","slug":"howto"},{"id":30,"name":"error","slug":"error"}],"topics":[{"fancy_title":"Mmaps","id":62405,"title":"Mmaps","slug":"mmaps","posts_count":5,"reply_count":1,"highest_post_number":5,"image_url":null,"created_at":"2025-03-27T06:13:02.724Z","last_posted_at":"2026-04-26T15:06:53.427Z","bumped":true,"bumped_at":"2026-04-26T15:06:53.427Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear all, \nWhen I used mmaps to do CE, I met a problem that it does not give me the gs.out and gs_connect files as the crange.in is specified. Is that only my problem or that others also met before? \nThanks for your repl…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":62,"like_count":0,"has_summary":false,"last_poster_username":"Eric1","category_id":67,"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":21662,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":16154,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":25216,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Questions about SQS generation for ceramic systems (e.g., Li-rich layered oxides)","id":66945,"title":"Questions about SQS generation for ceramic systems (e.g., Li-rich layered oxides)","slug":"questions-about-sqs-generation-for-ceramic-systems-e-g-li-rich-layered-oxides","posts_count":4,"reply_count":1,"highest_post_number":4,"image_url":null,"created_at":"2026-03-11T12:18:17.182Z","last_posted_at":"2026-04-03T07:36:47.215Z","bumped":true,"bumped_at":"2026-04-03T07:36:47.215Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nI am currently using ATAT to generate SQS structures for a ceramic system, specifically a Li-rich layered oxide (LMR) type material. The cation sublattice contains multiple transition metals, and I am trying to m…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":91,"like_count":0,"has_summary":false,"last_poster_username":"bracerino","category_id":67,"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":24953,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":23005,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Unique configurations for 441 MoS2 supercell (4 dopants)","id":66900,"title":"Unique configurations for 441 MoS2 supercell (4 dopants)","slug":"unique-configurations-for-441-mos2-supercell-4-dopants","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":null,"created_at":"2026-03-02T05:29:26.967Z","last_posted_at":"2026-03-03T13:17:24.334Z","bumped":true,"bumped_at":"2026-03-03T13:17:24.334Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nI am using ATAT to study a 441 supercell of MoS2. I need to generate a complete list of all unique symmetry-distinct arrangements possible when replacing 4 Mo atoms with 4 Cr atoms (concentration x=0.25). \nI am l…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":36,"like_count":0,"has_summary":false,"last_poster_username":"Joy_Mandal","category_id":67,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":24178,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":23005,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Using `func` in place of `energy` in `sqs2tdb` 3.50","id":66835,"title":"Using `func` in place of `energy` in `sqs2tdb` 3.50","slug":"using-func-in-place-of-energy-in-sqs2tdb-3-50","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2026-02-02T18:40:42.483Z","last_posted_at":"2026-02-02T18:40:42.661Z","bumped":true,"bumped_at":"2026-02-02T18:40:42.661Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"The documentation for ATAT mentions that func files can be used to provide free energies as CALPHAD-compatible T-dependent functions, implying their use instead of energy and svib_ht. I’d imagine a good use case of this …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":25,"like_count":0,"has_summary":false,"last_poster_username":"AntObi","category_id":67,"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":13871,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Getting only e in predstr.out","id":66747,"title":"Getting only e in predstr.out","slug":"getting-only-e-in-predstr-out","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2026-01-13T10:05:01.874Z","last_posted_at":"2026-01-13T10:05:02.141Z","bumped":true,"bumped_at":"2026-01-13T10:05:02.141Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am getting only error structures in predstr.out file. maps.log file showing \nMaps version 3.50 \nThe internal database of structures extends at least up to 0 atoms/unit cell, see predstr.out \nAmong structures of known e…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":28,"like_count":0,"has_summary":false,"last_poster_username":"Joy_Mandal","category_id":67,"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":24178,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[sysadmin] ATAT 3.50 installation now available in EasyBuild","id":66423,"title":"[sysadmin] ATAT 3.50 installation now available in EasyBuild","slug":"sysadmin-atat-3-50-installation-now-available-in-easybuild","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-12-01T13:59:11.193Z","last_posted_at":"2025-12-01T13:59:11.330Z","bumped":true,"bumped_at":"2025-12-01T13:59:11.330Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"This announcement is for sysadmins who use EasyBuild for module installation. The easyconfig script for ATAT 3.50 has been uploaded to EasyBuild’s easyconfigs repo. \nThe GCC version doesn’t have to be 14.3.0; one can eas…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":92,"like_count":0,"has_summary":false,"last_poster_username":"rsdmse","category_id":67,"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":14163,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Fitting issues in DFT U calculations using MMAPS","id":66374,"title":"Fitting issues in DFT U calculations using MMAPS","slug":"fitting-issues-in-dft-u-calculations-using-mmaps","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-11-25T09:24:21.920Z","last_posted_at":"2025-11-25T09:24:22.015Z","bumped":true,"bumped_at":"2025-11-25T12:52:09.599Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi Axel, \nI am using the MMAPS module to fit the ABNiO2 system (A=Ln, B=Ca, Sr).But I realized that I need to apply a +U correction to the d orbitals of the A site or Ni atoms in the system. \nHere are my lat.in file \n 3.…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":37,"like_count":0,"has_summary":false,"last_poster_username":"Quantum","category_id":67,"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":23397,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Wrong Enthalpy of mixing values with conventional BCC cell","id":66287,"title":"Wrong Enthalpy of mixing values with conventional BCC cell","slug":"wrong-enthalpy-of-mixing-values-with-conventional-bcc-cell","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-11-19T06:18:30.641Z","last_posted_at":"2025-11-19T06:18:30.776Z","bumped":true,"bumped_at":"2025-11-19T06:18:30.776Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Prof. Axel, \nI have trained a CE model with primitive BCC cell (lat.in) as given below for A-B-Vac system. \n3.150000 0.000000 0.000000 \n0.000000 3.150000 0.000000 \n0.000000 0.000000 3.150000 \n0.500000 -0.500000 -0.5…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":39,"like_count":0,"has_summary":false,"last_poster_username":"Yedukondalu_Neelam1","category_id":67,"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":20251,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"New code to calculate melting points: SLUSCHI","id":61794,"title":"New code to calculate melting points: SLUSCHI","slug":"new-code-to-calculate-melting-points-sluschi","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":null,"created_at":"2025-03-11T19:53:56.951Z","last_posted_at":"2025-11-17T18:15:25.967Z","bumped":true,"bumped_at":"2025-11-17T18:15:25.967Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Here is a new code from our group, designed to efficiently calculate melting points with ab initio methods: Solid Liquid in Ultra-Small Coexistence with Hovering Interface (SLUSCHI) \nhttps://alum.mit.edu/www/avdw/sluschi…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":84,"like_count":0,"has_summary":false,"last_poster_username":"avdw","category_id":67,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":24317,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"A question about the svsl code and slspring.out file in the ATAT","id":66191,"title":"A question about the svsl code and slspring.out file in the ATAT","slug":"a-question-about-the-svsl-code-and-slspring-out-file-in-the-atat","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":"https://matsci.org/uploads/default/optimized/3X/7/7/7775b8deb6105ef92344232f725975b442864e92_2_1024x781.jpeg","created_at":"2025-11-12T21:28:34.518Z","last_posted_at":"2025-11-12T21:28:34.625Z","bumped":true,"bumped_at":"2025-11-12T21:28:34.625Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear ATAT staff, \nThis e-mail is to consult a question about the svsl code and slspring.out file in the ATAT software. \nRecently I met a problem. I have been working on predicting the Ni-Cr phase diagram considering both…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":26,"like_count":0,"has_summary":false,"last_poster_username":"chenying_shi","category_id":67,"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":24286,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"MAGATOM in vasp.wrap and MAGMOM","id":66036,"title":"MAGATOM in vasp.wrap and MAGMOM","slug":"magatom-in-vasp-wrap-and-magmom","posts_count":3,"reply_count":2,"highest_post_number":4,"image_url":null,"created_at":"2025-11-03T08:59:34.278Z","last_posted_at":"2025-11-05T06:09:06.479Z","bumped":true,"bumped_at":"2025-11-05T06:09:06.479Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I want to calculate magnetic crystal. This is my lat.in and vasp.wrap \n3.19 3.19 20 90 90 120 \n1 0 0 \n0 1 0 \n0 0 1 \n0.67 0.33 0.50 Mo,V \n0.33 0.67 0.39 S \n0.33 0.67 0.60 S \n[INCAR] \nNCORE = 4 \nKPAR = 4 \nPREC = Accurate \n…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":71,"like_count":0,"has_summary":false,"last_poster_username":"Joy_Mandal","category_id":67,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":24178,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":23397,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Fitting problems of magnetic atoms using MAPS","id":65262,"title":"Fitting problems of magnetic atoms using MAPS","slug":"fitting-problems-of-magnetic-atoms-using-maps","posts_count":4,"reply_count":2,"highest_post_number":4,"image_url":null,"created_at":"2025-09-08T07:25:19.312Z","last_posted_at":"2025-11-04T12:37:41.628Z","bumped":true,"bumped_at":"2025-11-04T12:37:41.628Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi Axel, \nI need to process magnetic crystals and this is my lat.in file and vasp.wrap file. \n3.97215     3.97215     3.97215   60.00   60.00   60.00 \n1.00000000    0.00000000    0.00000000 \n0.00000000    1.00000000    0…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":78,"like_count":0,"has_summary":false,"last_poster_username":"Quantum","category_id":67,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":23397,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":24178,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"MAGATOM: POSCAR section in vasp.wrap and MAGMOM","id":61563,"title":"MAGATOM: POSCAR section in vasp.wrap and MAGMOM","slug":"magatom-poscar-section-in-vasp-wrap-and-magmom","posts_count":4,"reply_count":0,"highest_post_number":4,"image_url":null,"created_at":"2025-03-04T00:43:20.831Z","last_posted_at":"2025-11-03T09:04:56.851Z","bumped":true,"bumped_at":"2025-11-03T09:04:56.851Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"There is a bug when defining the POSCAR section in the vasp.wrap file to specify the magnetic moment on each atom via MAGATOM. If then the POSCAR section is included, then the code just appends the generated new structur…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":112,"like_count":0,"has_summary":false,"last_poster_username":"Joy_Mandal","category_id":67,"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":21501,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":24178,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Repeatation of structures","id":65880,"title":"Repeatation of structures","slug":"repeatation-of-structures","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-10-24T08:53:34.632Z","last_posted_at":"2025-10-24T08:53:34.704Z","bumped":true,"bumped_at":"2025-10-24T08:53:34.704Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hey, \nI have created almost 50 structure of my alloy (having 36 atoms, but 12 site is having occupation of 0.5 by Fe and Ni) using mcsqs in ATAT. But most of them are identical to each other. I got only 22 unique structu…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":34,"like_count":0,"has_summary":false,"last_poster_username":"Meghna_S","category_id":67,"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":24078,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Can tensorial cluster expansion be used for Monte Carlo simulations in ATAT?","id":65762,"title":"Can tensorial cluster expansion be used for Monte Carlo simulations in ATAT?","slug":"can-tensorial-cluster-expansion-be-used-for-monte-carlo-simulations-in-atat","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-10-16T09:06:12.335Z","last_posted_at":"2025-10-16T09:06:12.431Z","bumped":true,"bumped_at":"2025-10-16T09:06:12.431Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, everyone. \nI am working on generating an .eci file using the clusterexpansion -g command, which produces a tensorial cluster expansion (TCE). \nMy question is: how can I use this .eci file to perform Monte Carlo si…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":30,"like_count":0,"has_summary":false,"last_poster_username":"Zian","category_id":67,"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":24000,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Interactive online interface for creating input files for generation of SQS in ATAT mcsqs","id":64032,"title":"Interactive online interface for creating input files for generation of SQS in ATAT mcsqs","slug":"interactive-online-interface-for-creating-input-files-for-generation-of-sqs-in-atat-mcsqs","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":null,"created_at":"2025-06-15T09:59:40.699Z","last_posted_at":"2025-10-14T13:05:26.410Z","bumped":true,"bumped_at":"2025-10-14T13:05:26.410Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nI have created an online application for preparation of input files for generating SQS using the ATAT mcsqs. I am sharing it here in case someone will also find it useful. :slight_smile: \nAccess to the applicatio…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":191,"like_count":3,"has_summary":false,"last_poster_username":"Asif-Iqbal-Bhatti","category_id":67,"op_like_count":2,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":23005,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":13716,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"output structure during MC ","id":65698,"title":"output structure during MC ","slug":"output-structure-during-mc","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2025-10-11T14:45:21.217Z","last_posted_at":"2025-10-11T14:45:21.284Z","bumped":true,"bumped_at":"2025-10-11T14:45:21.284Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Is it possible for emc2 to output the final atomic structure at the end of each temperature step?","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":"Liverios_Lymperakis","category_id":67,"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":23973,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"The mcsqs program seems to be stuck in a non-terminating state.","id":65637,"title":"The mcsqs program seems to be stuck in a non-terminating state.","slug":"the-mcsqs-program-seems-to-be-stuck-in-a-non-terminating-state","posts_count":4,"reply_count":1,"highest_post_number":4,"image_url":null,"created_at":"2025-10-07T16:01:56.116Z","last_posted_at":"2025-10-10T19:54:57.727Z","bumped":true,"bumped_at":"2025-10-10T19:54:57.727Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am simulating Ni81Fe19 alloy using mcsqs on Ubuntu 22 system, \nthe rndstr.in is: \n1.000000 1.000000 1.000000 90.00 90.00 90.00 \n1 0 0 \n0 1 0 \n0 0 1 \n0.000000 0.000000 0.000000 Fe=0.187500,Ni=0.812500 \n0.000000 0.500000…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":87,"like_count":0,"has_summary":false,"last_poster_username":"Siya_Zhu","category_id":67,"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":23935,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":23005,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":22307,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Monte Carlo simulation problem using Phb and emc2 command","id":65452,"title":"Monte Carlo simulation problem using Phb and emc2 command","slug":"monte-carlo-simulation-problem-using-phb-and-emc2-command","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-09-23T12:33:21.643Z","last_posted_at":"2025-09-23T12:35:49.396Z","bumped":true,"bumped_at":"2025-09-23T12:35:49.396Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi Axel, \nI have completed the fitting using MAPS and the fitting results are very good.CV=0.00343072.However, when I use the phb command or the emc2 command, the data in the results mc.out and phb.out always becomes jum…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":59,"like_count":0,"has_summary":false,"last_poster_username":"Quantum","category_id":67,"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":23397,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"MCSQS - Segmentation Fault","id":65346,"title":"MCSQS - Segmentation Fault","slug":"mcsqs-segmentation-fault","posts_count":4,"reply_count":0,"highest_post_number":4,"image_url":null,"created_at":"2025-09-14T20:02:53.206Z","last_posted_at":"2025-09-19T19:39:22.314Z","bumped":true,"bumped_at":"2025-09-19T19:39:22.314Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi! I kept encountering a segmentation fault that I could not fix… \nAnyway, here is my rndstr.in \n3.11 3.11 4.94 90 90 120 \n1 0 0 \n0 1 0 \n0 0 1 \n0.333333343 0.666666687 0.253899992 Ta=0.5, Ti=0.5 \n0.666666627 0.333333313…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":140,"like_count":0,"has_summary":false,"last_poster_username":"yhuang19","category_id":67,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":23755,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":23005,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Automated SQS search across concentration range with ATAT mcsqs","id":65268,"title":"Automated SQS search across concentration range with ATAT mcsqs","slug":"automated-sqs-search-across-concentration-range-with-atat-mcsqs","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":null,"created_at":"2025-09-08T20:22:08.977Z","last_posted_at":"2025-09-09T20:08:15.441Z","bumped":true,"bumped_at":"2025-09-09T20:08:15.441Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nbuilding upon my GUI for preparing ATAT mcsqs input files and analyzing their output files (simplysqs.com, atat-sqs.streamlit.app/), I have added a new feature that I would like to share, as it might be useful to…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":98,"like_count":0,"has_summary":false,"last_poster_username":"bracerino","category_id":67,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":23005,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Generating SQS for a Ternary HCP Alloy (A-90%, B-6%, C-4%) with Extreme Concentration Skew","id":63003,"title":"Generating SQS for a Ternary HCP Alloy (A-90%, B-6%, C-4%) with Extreme Concentration Skew","slug":"generating-sqs-for-a-ternary-hcp-alloy-a-90-b-6-c-4-with-extreme-concentration-skew","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-04-14T18:39:22.301Z","last_posted_at":"2025-09-08T19:38:14.392Z","bumped":true,"bumped_at":"2025-09-08T19:38:14.392Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am designing a ternary HCP alloy with a highly skewed composition: A-90%, B-6%, C-4%. For SQS generation key challenges are: \nMinority Element Placement: Elements B (6%) and C (4%) are sparsely distributed. How can we …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":71,"like_count":0,"has_summary":false,"last_poster_username":"avdw","category_id":67,"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":22082,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"mmaps queries","id":64062,"title":"mmaps queries","slug":"mmaps-queries","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-06-16T14:46:24.921Z","last_posted_at":"2025-09-06T19:28:31.565Z","bumped":true,"bumped_at":"2025-09-06T19:28:31.565Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi there, \nI am trying to perform a cluster expansion of a quinary alloy using mmaps to both use memc2 and mcsqs + sqs2tdb so I can obtain the phase diagram (memc2) and CALPHAD input database (mcsqs + sqs2tdb). We are ev…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":70,"like_count":0,"has_summary":false,"last_poster_username":"avdw","category_id":67,"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":23021,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Quenstion on the concentration of atoms in rndstr.in","id":64292,"title":"Quenstion on the concentration of atoms in rndstr.in","slug":"quenstion-on-the-concentration-of-atoms-in-rndstr-in","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":null,"created_at":"2025-06-30T12:28:44.175Z","last_posted_at":"2025-09-06T19:24:32.485Z","bumped":true,"bumped_at":"2025-09-06T19:24:32.485Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello everyone, I’m a new user of ATAT and I’m trying to construct a twin boundary model of CrCoNi HEA by using ATAT. My rndstr.in file is shown as follows, which contains 180 atoms (the supercell in sqscell.out is just …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":112,"like_count":0,"has_summary":false,"last_poster_username":"avdw","category_id":67,"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":23135,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":23005,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Unstable modes in fitfc","id":63221,"title":"Unstable modes in fitfc","slug":"unstable-modes-in-fitfc","posts_count":6,"reply_count":2,"highest_post_number":6,"image_url":null,"created_at":"2025-04-27T11:14:23.806Z","last_posted_at":"2025-09-06T19:21:44.413Z","bumped":true,"bumped_at":"2025-09-06T19:21:44.413Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I recently tried to calculate the vibrational entropy of BCC Au. After I optimized the structure (no inflection detection needed), I used \n\nfitfc -ernn=4.0 -ns=1 -ms=0.02 -dr=0.1 -nrr \n\nand for each folder I did \n\nrunstr…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":113,"like_count":0,"has_summary":false,"last_poster_username":"avdw","category_id":67,"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":22307,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":23314,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Phase Diagram Calculation using Phb command","id":64456,"title":"Phase Diagram Calculation using Phb command","slug":"phase-diagram-calculation-using-phb-command","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-07-10T00:11:15.339Z","last_posted_at":"2025-09-06T06:18:06.212Z","bumped":true,"bumped_at":"2025-09-06T19:13:54.540Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi, \nI used maps to build the cluster expansion and constructed the convex hull successfully. Now I’m using phb to generate the phase diagram, but the command gets stuck at: \nLooking for phase transition… \nI believe this…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":68,"like_count":0,"has_summary":false,"last_poster_username":"avdw","category_id":67,"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":23232,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Stiffness vs Bond length curve","id":64586,"title":"Stiffness vs Bond length curve","slug":"stiffness-vs-bond-length-curve","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":null,"created_at":"2025-07-16T07:09:57.612Z","last_posted_at":"2025-09-06T06:16:27.568Z","bumped":true,"bumped_at":"2025-09-06T06:16:27.568Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi Professor Axel, \nI am trying to include the vibrational effect on a binary system A-B for which I have done the cluster expansion. As given in the tutorial, I am using the following command to generate perturbations: \n…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":76,"like_count":0,"has_summary":false,"last_poster_username":"avdw","category_id":67,"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":23305,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"How to use ATAT to build an SQoS structure","id":64977,"title":"How to use ATAT to build an SQoS structure","slug":"how-to-use-atat-to-build-an-sqos-structure","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-08-13T03:59:18.399Z","last_posted_at":"2025-09-06T00:00:54.465Z","bumped":true,"bumped_at":"2025-09-06T00:00:54.465Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear ATAT team, \nI have been doing SQS calculations and have a question that has been bothering me for a long time. Your answer would be greatly appreciated.How to use the mcsqs module to build an SQoS structure, do you …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":137,"like_count":0,"has_summary":false,"last_poster_username":"avdw","category_id":67,"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":23397,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Memory corruption error while running fitfc","id":62270,"title":"Memory corruption error while running fitfc","slug":"memory-corruption-error-while-running-fitfc","posts_count":9,"reply_count":1,"highest_post_number":9,"image_url":null,"created_at":"2025-03-25T02:42:42.654Z","last_posted_at":"2025-09-05T20:55:33.249Z","bumped":true,"bumped_at":"2025-09-05T20:55:33.249Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nI am trying to fit the force constants for a HfO2 slab. My perturbation calculations progressed fine. \nHowever, when I try to fit the force constants using: 'fitfc -f -er=8.5 -fr=4.25, I get the following error m…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":133,"like_count":0,"has_summary":false,"last_poster_username":"avdw","category_id":67,"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":21594,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":21704,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":23112,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":23235,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Defining new crystal structures and generating SQS for them","id":65243,"title":"Defining new crystal structures and generating SQS for them","slug":"defining-new-crystal-structures-and-generating-sqs-for-them","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-09-05T16:13:04.663Z","last_posted_at":"2025-09-05T20:43:10.796Z","bumped":true,"bumped_at":"2025-09-05T20:47:09.427Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, I am new to ATAT and am attempting to use it in combination with PhaseForge to produce a phase diagram for Mg-H. I want to include all of the crystal structures listed within the Materials Project which includes s…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":78,"like_count":1,"has_summary":false,"last_poster_username":"avdw","category_id":67,"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":23615,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":20188,"primary_group_id":null,"flair_group_id":null}]}]}}