[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"detail-sidebar-cat-0-en-105":3,"doc-seo-652712-105":59,"doc-detail-652712-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-652712","FHI-aims - A Users’ Guide","","FHI-aims A Users’ Guide provides comprehensive instructions for running all-electron electronic structure simulations using numeric atom-centered basis functions. It explains how to use the manual, start with installation and build management (including CMake and MPI), and operate the program with essential input files. It covers convergence guidance, execution control, unit conventions, and the full range of keywords and capabilities for physics models, electronic structure methods, basis and integration settings, solvation, embedding, dispersion corrections, and advanced many-body and excited-state approaches.",{"@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-652712/652712/",{"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-652712/652712.png","ImageObject",300,407,{"name":92,"@type":93},"นรินทร์","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-29","2026-10-24",true,{"@type":102,"interactionType":103,"userInteractionCount":19},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"What does FHI-aims provide for electronic structure simulations?","Question",{"text":112,"@type":113},"FHI-aims supports all-electron electronic structure theory using numeric atom-centered basis functions. It is designed to run a wide range of calculations covering ground-state and advanced excited-state capabilities.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"How does the guide help with installation and building FHI-aims?",{"text":117,"@type":113},"The guide walks through obtaining the mainline version, identifying prerequisites, and managing the build using CMake. It also includes guidance for MPI parallelization and running the build on specific platforms.",{"name":119,"@type":110,"acceptedAnswer":120},"Which input files and settings are emphasized for correct runs?",{"text":121,"@type":113},"The guide highlights mandatory input files such as control . in and geometry . in, element defaults via species_defaults, and strategies for numerical convergence. It further covers unit conventions, stopping control files (abort_scf and abort_opt), and many keyword-driven capabilities.","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},652712,1793115118,{"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":19,"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},2336475104957,"https://ap-avatar.wpscdn.com/avatar/22000c4c6bd8a5076e1?x-image-process=image/resize,m_fixed,w_180,h_180&k=1787554080175789136","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.  \n[https://fhi-aims. org/who-we-are](https://fhi-aims. org/who-we-are)  \nManual compiled on July 3, 2026 FHI-aims version stamp: 260331_ 1  \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, ...) ......... 77  \n3.5 Integration, grids, and partitioning . . . . . . . . . . . . . . . . . . . . . 97  \n3.6 Electron density update . . . . . . . . . . . . . . . . . . . . . . . . . . 109  \n3.7 Electrostatic (Hartree) potential . . . . . . . . . . . . . . . . . . . . . . 111  \n3.7. 1 Non-periodic Ewald method . . . . . . . . . . . . . . . . . . . . 112  \n3.8 Kinetic energy, scalar relativity, spin-orbit coupling, and full relativity .. 123  \n3.9 Eigenvalue solver and (fractional) occupation numbers .......... 132  \n3.10 SCF Cycle: Initialization, density mixing, preconditioning, convergence .. 149  \n3.10. 1 Visualizing the convergence of the s.c.f. cycle . . . . . . . . . . . 150  \n3.10.2 SCF convergence analysis and early stopping ........... 151  \n3.11 Energy derivatives (forces, stress) and geometry optimization ...... 184  \n3. 12 Molecular dynamics . . . . . . . . . . . . . . . . . . . . . . . . . . . . 204  \n3.12.1 Path integral molecular dynamics and advanced types of dynamics 214  \n3.12.2 Running FHI-aims with i-PI over TCP/IP Sockets ........ 215  \n3. 13 Thermodynamic Integration . . . . . . . . . . . . . . . . . . . . . . . . 217  \n3. 14 Electronic constraints . . . . . . . . . . . . . . . . . . . . . . . . . . . 221  \n3. 15 Delta-SCF Occupations . . . . . . . . . . . . . . . . . . . . . . . . . . 229  \n3.15. 1 Delta-SCF occupations through static excitations . . . . . . . . . 233  \n3. 16 Embedding in external fields . . . . . . . . . . . . . . . . . . . . . . . . 235  \n3.16.1 Embedding for simulation of tip-enhanced Raman spectra .... 238  \n3.1","cbCaiqVxEqORTHnP","https://ap.wps.com/l/cbCaiqVxEqORTHnP","pdf",9179586,757,"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## Example CMake usage\n## CMake variables\n## MPI parallelization\n## Running FHI-aims\n## Compiling faster versions of FHI-aims on specific platforms\n## Finding the other FHI-aims developers and users (talk to us!)\n# Input Files: Basic Handling\n## The mandatory input files: control . in and geometry . in\n## Defaults for chemical elements: species_defaults . . .\n## A very quick guide to ensuring numerical convergence with FHI-aims\n## Basis set\n## Hartree potential\n## Integration grid\n## Why does my calculation take too long?\n## Stopping a run: Files abort_scf and abort_opt\n## Unit conventions and fundamental constants in 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 (incl. DFT+U), and excited states\n## Specifying the basis (functions, empty sites, k-points, ...)\n## Integration, grids, and partitioning\n## Electron density update\n## Electrostatic (Hartree) potential\n## Non-periodic Ewald method\n## Kinetic energy, scalar relativity, spin-orbit coupling, and full relativity\n## Eigenvalue solver and (fractional) occupation numbers\n## SCF Cycle: Initialization, density mixing, preconditioning, convergence\n## Energy derivatives (forces, stress) and geometry optimization\n## Molecular dynamics\n## Thermodynamic Integration\n## Electronic constraints\n## Delta-SCF Occupations\n## Embedding in external fields\n## QM/MM Embedding\n## Continuum Solvation Methods","[{\"question\":\"What does FHI-aims provide for electronic structure simulations?\",\"answer\":\"FHI-aims supports all-electron electronic structure theory using numeric atom-centered basis functions. It is designed to run a wide range of calculations covering ground-state and advanced excited-state capabilities.\"},{\"question\":\"How does the guide help with installation and building FHI-aims?\",\"answer\":\"The guide walks through obtaining the mainline version, identifying prerequisites, and managing the build using CMake. It also includes guidance for MPI parallelization and running the build on specific platforms.\"},{\"question\":\"Which input files and settings are emphasized for correct runs?\",\"answer\":\"The guide highlights mandatory input files such as control . in and geometry . in, element defaults via species_defaults, and strategies for numerical convergence. It further covers unit conventions, stopping control files (abort_scf and abort_opt), and many keyword-driven capabilities.\"}]","FHI-aims - A Users’ Guide | PDF",1792881988,1908]