{"users":[{"id":24291,"username":"gregory.sergeev","name":"Gregory","avatar_template":"/user_avatar/matsci.org/gregory.sergeev/{size}/26316_2.png","trust_level":0},{"id":12289,"username":"freeriks","name":"Fredrik Eriksson","avatar_template":"/user_avatar/matsci.org/freeriks/{size}/12908_2.png","trust_level":1},{"id":13717,"username":"atefe.marasi","name":"atefe","avatar_template":"/user_avatar/matsci.org/atefe.marasi/{size}/18167_2.png","trust_level":1},{"id":10003,"username":"erikfransson","name":"Erik Fransson","avatar_template":"/user_avatar/matsci.org/erikfransson/{size}/13093_2.png","trust_level":2},{"id":23674,"username":"YuwenZhang","name":"Zhang984307","avatar_template":"/letter_avatar_proxy/v4/letter/y/4da419/{size}.png","trust_level":0},{"id":23633,"username":"Harish_Kumar","name":"Harish Kumar","avatar_template":"/user_avatar/matsci.org/harish_kumar/{size}/20364_2.png","trust_level":0},{"id":12023,"username":"Halifax_Cheryl","name":"Halifax Cheryl","avatar_template":"/user_avatar/matsci.org/halifax_cheryl/{size}/12668_2.png","trust_level":1},{"id":17346,"username":"ashiskundu","name":"Ashiskundu","avatar_template":"/user_avatar/matsci.org/ashiskundu/{size}/18935_2.png","trust_level":1},{"id":22004,"username":"Harish0003","name":"Harish kumar","avatar_template":"/letter_avatar_proxy/v4/letter/h/c89c15/{size}.png","trust_level":0},{"id":16820,"username":"Asghar","name":"ASGHAR HUSSAIN","avatar_template":"/user_avatar/matsci.org/asghar/{size}/18754_2.png","trust_level":1},{"id":19908,"username":"RicardoCecconello","name":"Ricardo Cecconello","avatar_template":"/user_avatar/matsci.org/ricardocecconello/{size}/22278_2.png","trust_level":0},{"id":11134,"username":"Anton_F","name":"Anton F.","avatar_template":"/user_avatar/matsci.org/anton_f/{size}/11305_2.png","trust_level":1},{"id":10082,"username":"Alex_Kent","name":"Alex Kent","avatar_template":"/user_avatar/matsci.org/alex_kent/{size}/11111_2.png","trust_level":1},{"id":18908,"username":"Ayushi_Jain","name":"Ayushi Jain","avatar_template":"/user_avatar/matsci.org/ayushi_jain/{size}/20708_2.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":2879,"username":"flokno","name":"Florian Knoop","avatar_template":"/user_avatar/matsci.org/flokno/{size}/13939_2.png","trust_level":1},{"id":18579,"username":"mohamad","name":"","avatar_template":"/user_avatar/matsci.org/mohamad/{size}/18291_2.png","trust_level":0},{"id":18384,"username":"Rajat_Preet","name":"Rajat Preet","avatar_template":"/user_avatar/matsci.org/rajat_preet/{size}/20222_2.png","trust_level":0},{"id":16437,"username":"Sakshi","name":"Sakshi ","avatar_template":"/user_avatar/matsci.org/sakshi/{size}/17549_2.png","trust_level":1},{"id":17130,"username":"ireaml","name":"Irea Mosquera","avatar_template":"/user_avatar/matsci.org/ireaml/{size}/18557_2.png","trust_level":0},{"id":13094,"username":"Himanshu_Sharma","name":"Himanshu Sharma","avatar_template":"/user_avatar/matsci.org/himanshu_sharma/{size}/13575_2.png","trust_level":1},{"id":16750,"username":"TUNG","name":"","avatar_template":"/letter_avatar_proxy/v4/letter/t/f0a364/{size}.png","trust_level":0},{"id":16499,"username":"Suman_Chowdhury","name":"Suman Chowdhury","avatar_template":"/user_avatar/matsci.org/suman_chowdhury/{size}/17631_2.png","trust_level":0},{"id":15692,"username":"hrushi_s","name":"Hrushikesh Sahasrabuddhe","avatar_template":"/user_avatar/matsci.org/hrushi_s/{size}/16536_2.png","trust_level":1}],"primary_groups":[],"flair_groups":[],"topic_list":{"can_create_topic":false,"more_topics_url":"/c/hiphive/31?page=1","per_page":30,"top_tags":[{"id":30,"name":"error","slug":"error"},{"id":7,"name":"howto","slug":"howto"},{"id":1,"name":"bug-report","slug":"bug-report"}],"topics":[{"fancy_title":"Possible issue with ShengBTE FORCE_CONSTANTS_3RD file handling","id":66201,"title":"Possible issue with ShengBTE FORCE_CONSTANTS_3RD file handling","slug":"possible-issue-with-shengbte-force-constants-3rd-file-handling","posts_count":5,"reply_count":2,"highest_post_number":5,"image_url":null,"created_at":"2025-11-13T09:57:29.958Z","last_posted_at":"2025-11-14T09:35:37.277Z","bumped":true,"bumped_at":"2025-11-14T09:35:37.277Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I suspect there might be an issue with how hiphive handles ShengBTE’s FORCE_CONSTANTS_3RD files. \nThis started when I noticed significant discrepancies between the results from phono3py and ShengBTE using the same set of…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":1,"name":"bug-report","slug":"bug-report"}],"tags_descriptions":{},"views":81,"like_count":0,"has_summary":false,"last_poster_username":"freeriks","category_id":31,"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":24291,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Constructing final structure from FCP","id":65572,"title":"Constructing final structure from FCP","slug":"constructing-final-structure-from-fcp","posts_count":5,"reply_count":1,"highest_post_number":5,"image_url":null,"created_at":"2025-10-01T08:26:30.091Z","last_posted_at":"2025-10-18T04:14:38.725Z","bumped":true,"bumped_at":"2025-10-18T04:14:38.725Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear hiphive users I performed anharmonic phonon calculations using the effective harmonic model and SCPH, and for this, I trained my data using rattle-phonon-displacements. Is it possible to obtain a final structure as …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":72,"like_count":0,"has_summary":false,"last_poster_username":"atefe.marasi","category_id":31,"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":13717,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Rotational symmetry enforcement for third-order force constants","id":65232,"title":"Rotational symmetry enforcement for third-order force constants","slug":"rotational-symmetry-enforcement-for-third-order-force-constants","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-09-04T12:08:50.873Z","last_posted_at":"2025-09-04T12:52:06.433Z","bumped":true,"bumped_at":"2025-09-04T12:52:06.433Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nThank you for developing and maintaining HiPhive, it is a very powerful and useful tool. \nI have a question regarding rotational invariance. As far as I understand, HiPhive can enforce translational and rotationa…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":72,"like_count":0,"has_summary":false,"last_poster_username":"freeriks","category_id":31,"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":23674,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Wrong 2nd order force constants for silion","id":65164,"title":"Wrong 2nd order force constants for silion","slug":"wrong-2nd-order-force-constants-for-silion","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-08-29T12:23:23.741Z","last_posted_at":"2025-08-29T15:54:35.045Z","bumped":true,"bumped_at":"2025-08-29T15:54:35.045Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am currently working on extracting force constants for Silicon using hiphive and have encountered an issue where the obtained force constants appear to be incorrect. \nHere are the details of my workflow: \n\nI generated r…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":65,"like_count":0,"has_summary":false,"last_poster_username":"freeriks","category_id":31,"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":23633,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"4th order effective harmonic model","id":62336,"title":"4th order effective harmonic model","slug":"4th-order-effective-harmonic-model","posts_count":5,"reply_count":1,"highest_post_number":5,"image_url":null,"created_at":"2025-03-26T03:14:56.977Z","last_posted_at":"2025-03-28T04:38:53.209Z","bumped":true,"bumped_at":"2025-03-28T04:38:53.209Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear developers, \nI want to calculate thermal conductivity based on the renormalized IFCs, so I wonder if we can construct a 4th order effective harmonic model from MD snapshots using Hiphive? \nKind regards, \nJunwei","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":89,"like_count":0,"has_summary":false,"last_poster_username":"Halifax_Cheryl","category_id":31,"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":12023,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"4th-order force constants","id":51211,"title":"4th-order force constants","slug":"4th-order-force-constants","posts_count":9,"reply_count":5,"highest_post_number":9,"image_url":null,"created_at":"2023-10-06T12:27:54.174Z","last_posted_at":"2025-03-05T06:55:14.610Z","bumped":true,"bumped_at":"2025-03-05T06:55:14.610Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi all, \nI have followed the below link for the task. \n\n\nAfter updating the force_constants.py, it didn’t give the correct fc4.hdf5 file. So, I modified it accordingly to get the fc4.hdf5. \ndef write_to_phono3py(self, fn…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":820,"like_count":0,"has_summary":false,"last_poster_username":"Harish0003","category_id":31,"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":17346,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":22004,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Hello everyone. I am trying to calculate the FORCE CONSTANTS for shengBTE the 2nd and 3rd IFCS were getting easily but when it comes to the 4th order its shows the following error","id":58943,"title":"Hello everyone. I am trying to calculate the FORCE CONSTANTS for shengBTE the 2nd and 3rd IFCS were getting easily but when it comes to the 4th order its shows the following error","slug":"hello-everyone-i-am-trying-to-calculate-the-force-constants-for-shengbte-the-2nd-and-3rd-ifcs-were-getting-easily-but-when-it-comes-to-the-4th-order-its-shows-the-following-error","posts_count":4,"reply_count":2,"highest_post_number":4,"image_url":null,"created_at":"2024-11-18T01:39:31.648Z","last_posted_at":"2024-11-18T07:58:18.230Z","bumped":true,"bumped_at":"2024-11-18T07:58:18.230Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"init_gesdd failed init \nTraceback (most recent call last): \nFile “fit.py”, line 194, in  \nsc_nstruct = sc_(nstruct, cs_1, structures) \nFile “fit.py”, line 91, in sc_ \nsc_tmp.add_structure(structure) \nFile “/gpfs/share/ho…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":118,"like_count":0,"has_summary":false,"last_poster_username":"Asghar","category_id":31,"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":16820,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"No module named tools","id":58653,"title":"No module named tools","slug":"no-module-named-tools","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2024-11-02T09:34:15.261Z","last_posted_at":"2024-11-02T10:41:18.326Z","bumped":true,"bumped_at":"2024-11-02T10:41:18.326Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi \nTo do the anharmonic energy part of hiphive code, I need to use the command from tools import compute_energy_surface but this module is not known and I can not import it!! could you please guide me to solve it? \nThan…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":40,"like_count":0,"has_summary":false,"last_poster_username":"freeriks","category_id":31,"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":13717,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Create database from external DFT calculations","id":57328,"title":"Create database from external DFT calculations","slug":"create-database-from-external-dft-calculations","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":null,"created_at":"2024-08-28T20:38:12.446Z","last_posted_at":"2024-08-30T17:16:29.036Z","bumped":true,"bumped_at":"2024-08-30T17:16:29.036Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello everyone! \nI would like to use some DFT calculations that I’ve made with CRYSTAL17 for the database, but ASE doesn’t read the output files, therefore it’s not possible to use them. Is there any way to write a datab…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":87,"like_count":1,"has_summary":false,"last_poster_username":"RicardoCecconello","category_id":31,"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":19908,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Build effective harmonic model for conventional cell","id":56768,"title":"Build effective harmonic model for conventional cell","slug":"build-effective-harmonic-model-for-conventional-cell","posts_count":5,"reply_count":3,"highest_post_number":5,"image_url":null,"created_at":"2024-07-25T08:35:13.074Z","last_posted_at":"2024-07-29T16:17:01.006Z","bumped":true,"bumped_at":"2024-07-30T00:24:42.322Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear developer, \nI am currently working on building effective harmonic models (EHMs) for La₂Zr₂O₇ using a supercell containing 4×4×4 unit cells. I have encountered two issues for which I would like to seek your assistanc…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":200,"like_count":0,"has_summary":false,"last_poster_username":"Halifax_Cheryl","category_id":31,"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":12023,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"No module named ‘helpers’","id":56570,"title":"No module named 'helpers'","slug":"no-module-named-helpers","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":null,"created_at":"2024-07-15T15:00:11.411Z","last_posted_at":"2024-07-15T17:29:07.051Z","bumped":true,"bumped_at":"2024-07-15T17:29:07.051Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, everyone! \nTrying to reproduce this example I face with the problem that helpers module is not available from the conventional HipHive distribution while it is needed to run the example. \nThe same is for the tools …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":202,"like_count":1,"has_summary":false,"last_poster_username":"Anton_F","category_id":31,"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":11134,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Comparsion between hiphive and phonopy","id":56547,"title":"Comparsion between hiphive and phonopy","slug":"comparsion-between-hiphive-and-phonopy","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/optimized/3X/a/b/ab84c2d68e96df4e7d8244b609582062c5ff29ef_2_1024x797.png","created_at":"2024-07-14T07:58:05.828Z","last_posted_at":"2024-07-14T20:01:46.913Z","bumped":true,"bumped_at":"2024-07-14T20:01:46.913Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Developers, \nI am comparing results from hiphive and phonopy. For the most part the dispersion agrees well however acoustical phonon along a certain direction does not agree. \nI tried the following: \n\nincreasing num…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":153,"like_count":0,"has_summary":false,"last_poster_username":"freeriks","category_id":31,"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":10082,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Warning Found two shells within 2 * dist_tol","id":55621,"title":"Warning Found two shells within 2 * dist_tol","slug":"warning-found-two-shells-within-2-dist-tol","posts_count":6,"reply_count":4,"highest_post_number":6,"image_url":null,"created_at":"2024-05-29T06:33:45.870Z","last_posted_at":"2024-05-30T14:52:15.646Z","bumped":true,"bumped_at":"2024-05-30T14:52:15.646Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear developers, \nWhen running mc_rattle in hiphive, I get this warning \nFound two shells within 2 * dist_tol \nCan this be safely ignored. Should I test the various tolerance to suppress this. \nThanks, \nAK","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":148,"like_count":0,"has_summary":false,"last_poster_username":"Alex_Kent","category_id":31,"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":10082,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Runing hiphive on supercomputer","id":55321,"title":"Runing hiphive on supercomputer","slug":"runing-hiphive-on-supercomputer","posts_count":5,"reply_count":2,"highest_post_number":5,"image_url":null,"created_at":"2024-05-15T08:44:45.100Z","last_posted_at":"2024-05-15T10:19:14.032Z","bumped":true,"bumped_at":"2024-05-15T10:19:14.032Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Developers, \nI am trying to run hiphive for a mono-clinic cell in p1 symmetry. I am using 50 configurations, however process of fitting in hiphive in very slow. even smaller cutoff distance and simple method like “l…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":189,"like_count":0,"has_summary":false,"last_poster_username":"Alex_Kent","category_id":31,"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":10082,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"How to insert symmetry tolerance (symprec) tag in the hiPhive python script?","id":55000,"title":"How to insert symmetry tolerance (symprec) tag in the hiPhive python script?","slug":"how-to-insert-symmetry-tolerance-symprec-tag-in-the-hiphive-python-script","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2024-04-25T05:00:23.649Z","last_posted_at":"2024-04-25T06:09:57.117Z","bumped":true,"bumped_at":"2024-04-25T06:09:57.117Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"import numpy as np \nfrom hiphive import ForceConstantPotential, StructureContainer \nfrom hiphive import enforce_rotational_sum_rules \nfrom hiphive.fitting import Optimizer \nfrom hiphive import ForceConstants \nfrom hiphiv…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":162,"like_count":0,"has_summary":false,"last_poster_username":"erikfransson","category_id":31,"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":18908,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Inconsistent results between phonon rattling and MD","id":53591,"title":"Inconsistent results between phonon rattling and MD","slug":"inconsistent-results-between-phonon-rattling-and-md","posts_count":12,"reply_count":7,"highest_post_number":12,"image_url":null,"created_at":"2024-02-16T16:36:50.087Z","last_posted_at":"2024-04-15T13:24:54.020Z","bumped":true,"bumped_at":"2024-04-15T13:24:54.020Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I have been testing the self-consistent phonons in Hiphive and found a puzzling behaviour. I’m not sure if this is a science problem or a code problem! \nA script and Dockerfile to reproduce the behaviour are here, along …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":542,"like_count":11,"has_summary":false,"last_poster_username":"ajjackson","category_id":31,"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":16154,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":2879,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Convert effective harmonic model to phonopy format","id":54646,"title":"Convert effective harmonic model to phonopy format","slug":"convert-effective-harmonic-model-to-phonopy-format","posts_count":5,"reply_count":2,"highest_post_number":5,"image_url":null,"created_at":"2024-04-07T10:35:57.552Z","last_posted_at":"2024-04-08T00:08:09.653Z","bumped":true,"bumped_at":"2024-04-08T00:08:09.653Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Developer, \nI have constructed an effective harmonic model at 300 K. I wonder if it is possible to convert the effective harmonic model to 2nd force constants in phonopy format. Thank you very mcuh.","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":225,"like_count":0,"has_summary":false,"last_poster_username":"Halifax_Cheryl","category_id":31,"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":12023,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Phonon rattle structure generation","id":54185,"title":"Phonon rattle structure generation","slug":"phonon-rattle-structure-generation","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":null,"created_at":"2024-03-16T09:41:10.324Z","last_posted_at":"2024-03-31T14:02:37.549Z","bumped":true,"bumped_at":"2024-03-31T14:02:37.549Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear hiphive developers & users \nI wanted to generate structures in three different methods called standard rattle, Monte Carlo modified rattle procedure (MC-rattle)  and Superposition of normal modes (phonon-rattle). \nt…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":30,"name":"error","slug":"error"}],"tags_descriptions":{},"views":255,"like_count":0,"has_summary":false,"last_poster_username":"mohamad","category_id":31,"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":18579,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"ModuleNotFoundError: No module named ‘hiphive.fitting’","id":53666,"title":"ModuleNotFoundError: No module named 'hiphive.fitting'","slug":"modulenotfounderror-no-module-named-hiphive-fitting","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/original/3X/a/3/a3f1b49b30a46c61d5334d4978bced7cca56e359.png","created_at":"2024-02-20T11:28:42.581Z","last_posted_at":"2024-02-20T12:50:27.441Z","bumped":true,"bumped_at":"2024-02-20T12:50:27.441Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I was trying to run a python script containing commands for hiphive code: \nimport numpy as np \nfrom hiphive import ForceConstantPotential, StructureContainer \nfrom hiphive import enforce_rotational_sum_rules \nfrom hiphiv…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":253,"like_count":1,"has_summary":false,"last_poster_username":"freeriks","category_id":31,"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":18384,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"How to use hipfive","id":52800,"title":"How to use hipfive","slug":"how-to-use-hipfive","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2024-01-02T17:23:27.226Z","last_posted_at":"2024-01-03T15:08:57.803Z","bumped":true,"bumped_at":"2024-01-03T15:08:57.803Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hii hifive users \nI have done DFT calculations using VASP and PHONOPY to calculate phonon dispersion but there is small negative frequencies in that. Please guide me how to proceed with this data to use hipfive.","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":421,"like_count":0,"has_summary":false,"last_poster_username":"freeriks","category_id":31,"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":16437,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"MD simulation","id":50737,"title":"MD simulation","slug":"md-simulation","posts_count":12,"reply_count":7,"highest_post_number":13,"image_url":null,"created_at":"2023-09-13T06:34:14.763Z","last_posted_at":"2023-11-13T15:30:45.189Z","bumped":true,"bumped_at":"2023-11-13T15:30:45.189Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear hiphive users and developers, \nI want to perform molecular dynamics calculations according to the tutorial, but I faced the following error and I did not succeed in solving it by changing the parameters, and no matt…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":671,"like_count":0,"has_summary":false,"last_poster_username":"erikfransson","category_id":31,"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":13717,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Error in generating 3rd and fourth force constants","id":51848,"title":"Error in generating 3rd and fourth force constants","slug":"error-in-generating-3rd-and-fourth-force-constants","posts_count":4,"reply_count":1,"highest_post_number":4,"image_url":null,"created_at":"2023-11-10T02:08:01.170Z","last_posted_at":"2023-11-10T08:51:07.858Z","bumped":true,"bumped_at":"2023-11-10T08:51:07.858Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello , everyone, I need your kind suggestions, as during creating the 3rd and 4th constants, I have been experiencing this error: “raise ValueError(‘bad spos {}’.format(sp)) \nValueError: bad spos 0.9999999699999997”. Pl…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":282,"like_count":1,"has_summary":false,"last_poster_username":"Asghar","category_id":31,"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":16820,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Thermal conductivity from MD","id":51248,"title":"Thermal conductivity from MD","slug":"thermal-conductivity-from-md","posts_count":4,"reply_count":1,"highest_post_number":4,"image_url":null,"created_at":"2023-10-09T17:55:17.004Z","last_posted_at":"2023-10-17T07:24:47.851Z","bumped":true,"bumped_at":"2023-10-17T07:24:47.851Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear developer, \n\n\nHow can I get the thermal conductivity after the above step? I know It already gives the trajectory data (trajs_T300.traj) for each temperature. However, I am looking for the exact script or code to ge…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":485,"like_count":0,"has_summary":false,"last_poster_username":"erikfransson","category_id":31,"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":17346,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"SCPH error","id":51171,"title":"SCPH error","slug":"scph-error","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":null,"created_at":"2023-10-04T18:14:14.849Z","last_posted_at":"2023-10-05T09:59:23.329Z","bumped":true,"bumped_at":"2023-10-05T09:59:23.329Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi all, \nI am getting the below error when running SCPH. Can anyone help me to figure out the problem? \nIteration 0 \nTraceback (most recent call last): \nFile “7_scph.py”, line 36, in  \nparameters_traj = self_consistent_h…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":283,"like_count":0,"has_summary":false,"last_poster_username":"ashiskundu","category_id":31,"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":17346,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"hiPhive dispersion curve differs from phonopy one","id":50586,"title":"hiPhive dispersion curve differs from phonopy one","slug":"hiphive-dispersion-curve-differs-from-phonopy-one","posts_count":3,"reply_count":0,"highest_post_number":3,"image_url":"https://matsci.org/uploads/default/optimized/3X/0/3/03e24936547c426264d21e837c8ac0a518f30fab_2_1024x1002.png","created_at":"2023-09-04T16:41:54.173Z","last_posted_at":"2023-09-05T13:59:04.801Z","bumped":true,"bumped_at":"2023-09-05T13:59:04.801Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi, \nI was trying to use hiPhive to calculate thermal properties in the harmonic approximation for CdTe. The fitting seems good (test force RMSE of 17 meV/Å) but the dispersion curve obtained with hiPhive differs signifi…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":383,"like_count":0,"has_summary":false,"last_poster_username":"freeriks","category_id":31,"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":17130,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Set up structure container for structures & forces calculated by DFT","id":50188,"title":"Set up structure container for structures & forces calculated by DFT","slug":"set-up-structure-container-for-structures-forces-calculated-by-dft","posts_count":8,"reply_count":4,"highest_post_number":8,"image_url":null,"created_at":"2023-08-14T10:54:41.005Z","last_posted_at":"2023-08-15T08:52:53.924Z","bumped":true,"bumped_at":"2023-08-15T08:52:53.924Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello Hiphive users and developers, \nI have done some reference calculations with DFT via Wien2k code. to this aim I have generated the displaced structures with hiphive and changed the supercells_rattled.extxyz to some …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":432,"like_count":2,"has_summary":false,"last_poster_username":"ajjackson","category_id":31,"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":13717,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":16154,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"3rd order force constant(Order not in order)","id":49478,"title":"3rd order force constant(Order not in order)","slug":"3rd-order-force-constant-order-not-in-order","posts_count":6,"reply_count":2,"highest_post_number":6,"image_url":null,"created_at":"2023-06-30T12:52:25.827Z","last_posted_at":"2023-07-13T07:57:15.274Z","bumped":true,"bumped_at":"2023-07-13T07:57:15.274Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Hiphive users, \nI was trying to read the 3rd order force constants generated from phono3py in the format of [N,N,N,3,3,3] but I am getting error that “Order not in orders”. \nFile “/home/sharma_ji/hiphive/3py/tst/3or…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":30,"name":"error","slug":"error"}],"tags_descriptions":{},"views":437,"like_count":0,"has_summary":false,"last_poster_username":"erikfransson","category_id":31,"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":13094,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Generate_mc_rattled_structures error","id":49559,"title":"Generate_mc_rattled_structures error","slug":"generate-mc-rattled-structures-error","posts_count":4,"reply_count":2,"highest_post_number":4,"image_url":null,"created_at":"2023-07-05T08:08:34.999Z","last_posted_at":"2023-07-06T11:42:13.692Z","bumped":true,"bumped_at":"2023-07-06T11:42:13.692Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I wanted to read the optimized POSCAR file and use generate_mc_rattled_structures() to generate structures, but I ran into some problems. I don’t know if it’s the POSCAR file or the input parameters to generate_mc_rattle…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":313,"like_count":0,"has_summary":false,"last_poster_username":"erikfransson","category_id":31,"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":16750,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"‘Order not in orders’ error","id":48822,"title":"'Order not in orders' error","slug":"order-not-in-orders-error","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2023-05-26T11:17:23.622Z","last_posted_at":"2023-05-26T11:35:44.420Z","bumped":true,"bumped_at":"2023-05-26T11:35:44.420Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Hiphive users, \nRecently, I have been trying to reconstruct a 2nd order force constant by using hiphive. But after running the program, after a while, the program stops by showing the following error : \nPrimitive ce…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":30,"name":"error","slug":"error"}],"tags_descriptions":{},"views":250,"like_count":0,"has_summary":false,"last_poster_username":"erikfransson","category_id":31,"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":16499,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":10003,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"AttributeError while running “long-range-corrections.ipynb”","id":47275,"title":"AttributeError while running \"long-range-corrections.ipynb\"","slug":"attributeerror-while-running-long-range-corrections-ipynb","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2023-03-04T19:44:57.725Z","last_posted_at":"2023-03-04T22:23:29.071Z","bumped":true,"bumped_at":"2023-03-04T22:23:29.071Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear all, \nI’m getting the following error wile running the long-range-corrections.ipynb jupyter notebook ( advanced/long_range_corrections/long-range-corrections.ipynb · master · materials-modeling / hiphive-examples · …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":30,"name":"error","slug":"error"}],"tags_descriptions":{},"views":376,"like_count":1,"has_summary":false,"last_poster_username":"freeriks","category_id":31,"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":15692,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12289,"primary_group_id":null,"flair_group_id":null}]}]}}