[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"detail-sidebar-cat-0-en-105":3,"doc-seo-289916-105":59,"doc-detail-289916-en":130},{"code":4,"msg":5,"data":6},0,"success",[7,13,18,23,28,33,38,43,48,51,55],{"id":8,"doc_module":4,"doc_module_name":9,"category_name":10,"show_sort_weight":11,"slug":12},1,"Document","Story & Novel",90,"story-novel",{"id":14,"doc_module":4,"doc_module_name":9,"category_name":15,"show_sort_weight":16,"slug":17},2,"Literature",80,"literature",{"id":19,"doc_module":4,"doc_module_name":9,"category_name":20,"show_sort_weight":21,"slug":22},4,"Exam",70,"exam",{"id":24,"doc_module":4,"doc_module_name":9,"category_name":25,"show_sort_weight":26,"slug":27},5,"Comic",60,"comic",{"id":29,"doc_module":4,"doc_module_name":9,"category_name":30,"show_sort_weight":31,"slug":32},6,"Technology",50,"technology",{"id":34,"doc_module":4,"doc_module_name":9,"category_name":35,"show_sort_weight":36,"slug":37},7,"Healthcare",40,"healthcare",{"id":39,"doc_module":4,"doc_module_name":9,"category_name":40,"show_sort_weight":41,"slug":42},8,"Research & Report",30,"research-report",{"id":44,"doc_module":4,"doc_module_name":9,"category_name":45,"show_sort_weight":46,"slug":47},9,"Religion & Spirituality",20,"religion-spirituality",{"id":46,"doc_module":4,"doc_module_name":9,"category_name":49,"show_sort_weight":46,"slug":50},"World Cup","world-cup",{"id":52,"doc_module":4,"doc_module_name":9,"category_name":53,"show_sort_weight":52,"slug":54},10,"Lifestyle","lifestyle",{"id":56,"doc_module":4,"doc_module_name":9,"category_name":57,"show_sort_weight":24,"slug":58},19,"General","general",{"code":4,"msg":60,"data":61},"ok",{"site_id":62,"language":63,"slug":64,"title":65,"keywords":66,"description":67,"schema_data":68,"social_meta":123,"head_meta":125,"extra_data":127,"updated_unix":129},105,"en","fhi-aims-a-users-guide","FHI-aims - A Users' Guide","","FHI-aims provides an all-electron electronic structure workflow using numeric atom-centered basis functions, presented as a practical user guide. The manual explains installation and prerequisites, build management with CMake, and how to run and compile efficient variants, including MPI parallelization. It then covers core input handling, essential control and geometry files, defaults and convergence practices, and diagnostics for slow calculations. A comprehensive chapter maps keywords and capabilities from physical models and electronic structure methods to basis, grids, SCF behavior, forces and optimization, dynamics, solvation, advanced functionals, and response theories.",{"@graph":69,"@context":122},[70,84,105],{"@type":71,"itemListElement":72},"BreadcrumbList",[73,77,79,82],{"item":74,"name":75,"@type":76,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":78,"name":9,"@type":76,"position":14},"https://docshare.wps.com/document/",{"item":80,"name":30,"@type":76,"position":81},"https://docshare.wps.com/document/technology/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/fhi-aims-a-users-guide/289916/",{"url":83,"name":65,"@type":85,"image":86,"author":91,"headline":65,"publisher":94,"fileFormat":97,"inLanguage":63,"description":67,"dateModified":98,"datePublished":99,"encodingFormat":97,"isAccessibleForFree":100,"interactionStatistic":101},"DigitalDocument",{"url":87,"@type":88,"width":89,"height":90},"https://docshare.wps.com/thumbnails/fhi-aims-a-users-guide/289916.png","ImageObject",300,407,{"name":92,"@type":93},"Mason","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-17","2026-09-17",true,{"@type":102,"interactionType":103,"userInteractionCount":29},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"What does the FHI-aims users' guide cover at a high level?","Question",{"text":112,"@type":113},"It covers how to install, build, and run FHI-aims, how to prepare basic input files, and how to use the full set of keywords and capabilities for electronic structure simulations.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"Which prerequisites and build tools does the guide emphasize?",{"text":117,"@type":113},"It highlights required libraries and software, and explains managing the build process using CMake, including example CMake usage and CMake variables such as MPI parallelization.",{"name":119,"@type":110,"acceptedAnswer":120},"How does the guide help with numerical convergence and troubleshooting?",{"text":121,"@type":113},"It provides a quick guide for achieving numerical convergence, covering aspects like the basis set, Hartree potential, and integration grid, and also includes guidance on why calculations can take too long and how to stop runs.","https://schema.org",{"og:url":83,"og:type":124,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":126,"canonical":83},"index,follow",{"doc_id":128,"site_id":62},289916,1790508506,{"code":4,"msg":5,"data":131},{"doc_id":128,"user_id":132,"nickname":92,"user_avatar":133,"doc_module":4,"category_id":29,"category_name":30,"doc_title":65,"doc_description":67,"doc_content":134,"file_id":135,"file_url":136,"file_type":137,"file_size":138,"view_count":29,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":139,"language":140,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":141,"faqs":142,"seo_title":143,"seo_description":67,"update_tm":144,"read_time":145},5909887256941,"https://ap-avatar.wpscdn.com/davatar_9964176cb1d06d4a9deccf72a44ae3dc","Fritz Haber Institute ab initio materials simulations:  \nFHI-aims  \nAll-Electron Electronic Structure Theory with Numeric Atom-Centered Basis Functions  \nA Users’ Guide  \nFHI-aims team  \nwith many contributors around the world. March 20, 2025  \n[https://fhi-aims. org/who-we-are](https://fhi-aims. org/who-we-are)  \n2  \nContents  \nHow to use this manual 9  \nIntroduction 10  \n1 Getting started with FHI-aims 13  \n1. 1 First step: Installation . . . . . . . . . . . . . . . . . . . . . . . . . . . 13  \n1.1.1 Obtaining the mainline (development) version of FHI-aims .... 15  \n1.2 Prerequisites (libraries and software) you’ll need ............. 15  \n1.3 Managing the build process with CMake . . . . . . . . . . . . . . . . . 16  \n1.3. 1 Example CMake usage . . . . . . . . . . . . . . . . . . . . . . . 17  \n1.4 CMake variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19  \n1.4. 1 MPI parallelization . . . . . . . . . . . . . . . . . . . . . . . . . 20  \n1.5 Running FHI-aims . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20  \n1.6 Compiling faster versions of FHI-aims on specific platforms . . . . . . . . 23  \n1.7 Finding the other FHI-aims developers and users (talk to us!) ...... 24  \n2 Input Files: Basic Handling 26  \n2.1 The mandatory input files: control . in and geometry . in ....... 27  \n2.2 Defaults for chemical elements: species_defaults . . . . . . . . . . . . . 30  \n2.3 A very quick guide to ensuring numerical convergence with FHI-aims . . 35  \n2.3. 1 Basis set . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35  \n2.3.2 Hartree potential . . . . . . . . . . . . . . . . . . . . . . . . . . 38  \n2.3.3 Integration grid . . . . . . . . . . . . . . . . . . . . . . . . . . 38  \n2.4 Why does my calculation take too long? . . . . . . . . . . . . . . . . . 41  \n2.5 Stopping a run: Files abort_scf and abort_opt . . . . . . . . . . . . 44  \n2.6 Unit conventions and fundamental constants in FHI-aims . . . . . . . . . 45  \n3 The Full Monty: All Keywords and Capabilities 47  \n3.1 Usability (convenience) .......................... 48  \n3.2 Physical model: Geometry, charge, spin, etc. . . . . . . . . . . . . . . . 53  \n3.3 Electronic structure: Exchange, correlation (incl. DFT+U), and excited states .................................... 59  \n3.4 Specifying the basis (functions, empty sites, k-points, ...) ......... 76  \n3.5 Integration, grids, and partitioning . . . . . . . . . . . . . . . . . . . . . 95  \n3.6 Electron density update . . . . . . . . . . . . . . . . . . . . . . . . . . 106  \n3.7 Electrostatic (Hartree) potential . . . . . . . . . . . . . . . . . . . . . . 108  \n3.7. 1 Non-periodic Ewald method . . . . . . . . . . . . . . . . . . . . 109  \n3.8 Kinetic energy, scalar relativity, spin-orbit coupling, and full relativity .. 120  \n3.9 Eigenvalue solver and (fractional) occupation numbers .......... 129  \n3.10 SCF Cycle: Initialization, density mixing, preconditioning, convergence .. 145  \n3.10. 1 Visualizing the convergence of the s.c.f. cycle . . . . . . . . . . . 146  \n3. 11 Energy derivatives (forces, stress) and geometry optimization . . . . . . 174  \n3. 12 Molecular dynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . 193  \n3.12.1 Path integral molecular dynamics and advanced types of dynamics 203  \n3.12.2 Running FHI-aims with i-PI over TCP/IP Sockets ........ 204  \n3. 13 Thermodynamic Integration . . . . . . . . . . . . . . . . . . . . . . . . 206  \n3. 14 Electronic constraints . . . . . . . . . . . . . . . . . . . . . . . . . . . 210  \n3. 15 Delta-SCF Occupations . . . . . . . . . . . . . . . . . . . . . . . . . . 218  \n3.15. 1 Delta-SCF occupations through static excitations . . . . . . . . . 222  \n3. 16 Embedding in external fields . . . . . . . . . . . . . . . . . . . . . . . . 224  \n3. 17 QM/MM Embedding . . . . . . . . . . . . . . . . . . . . . . . . . . . 228  \n3. 18 Continuum Solvation Methods . . . . . . . . . . . . . . . . . . . . . . . 232  \n3.18. 1 MPE Implicit Sol","cbCaidi8tUtvaGqa","https://ap.wps.com/l/cbCaidi8tUtvaGqa","pdf",9032255,717,"English","# How to use this manual\n# Introduction\n# Getting started with FHI-aims\n## First step: Installation\n## Prerequisites (libraries and software) you’ll need\n## Managing the build process with CMake\n# Input Files: Basic Handling\n## The mandatory input files: control in and geometry in\n## Defaults for chemical elements: species_defaults\n## Ensuring numerical convergence with FHI-aims\n# The Full Monty: All Keywords and Capabilities\n## Usability (convenience)\n## Physical model: Geometry, charge, spin, etc.\n## Electronic structure: Exchange, correlation, DFT+U, and excited states\n## Specifying the basis (functions, empty sites, k-points)\n## Integration, grids, and partitioning\n## SCF Cycle: Initialization, density mixing, convergence","[{\"question\":\"What does the FHI-aims users' guide cover at a high level?\",\"answer\":\"It covers how to install, build, and run FHI-aims, how to prepare basic input files, and how to use the full set of keywords and capabilities for electronic structure simulations.\"},{\"question\":\"Which prerequisites and build tools does the guide emphasize?\",\"answer\":\"It highlights required libraries and software, and explains managing the build process using CMake, including example CMake usage and CMake variables such as MPI parallelization.\"},{\"question\":\"How does the guide help with numerical convergence and troubleshooting?\",\"answer\":\"It provides a quick guide for achieving numerical convergence, covering aspects like the basis set, Hartree potential, and integration grid, and also includes guidance on why calculations can take too long and how to stop runs.\"}]","FHI-aims - A Users' Guide | PDF",1789638450,1807]