FHI-aims Manual
Version 260331
Contents
How to use this manual
Introduction
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1 Getting started with FHI-aims
1.1 First step: Installation
1.2 Prerequisites (libraries and software) you’ll need
1.3 Managing the build process with CMake
1.4 CMake variables
1.5 Running FHI-aims
1.6 Compiling faster versions of FHI-aims on specific platforms
1.7 Finding the other FHI-aims developers and users (talk to us!)
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2 Input Files: Basic Handling
2.1 The mandatory input files: control.in and geometry.in
2.2 Defaults for chemical elements: species_defaults
2.3 A very quick guide to ensuring numerical convergence with FHI-aims
2.4 Why does my calculation take too long?
2.5 Stopping a run: Files abort_scf and abort_opt
2.6 Unit conventions and fundamental constants in FHI-aims
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3 The Full Monty: All Keywords and Capabilities
3.1 Usability (convenience)
3.2 Physical model: Geometry, charge, spin, etc.
3.3 Electronic structure: Exchange, correlation (incl. DFT+U), and excited states
3.4 Specifying the basis (functions, empty sites, k-points, …)
3.5 Integration, grids, and partitioning
3.6 Electron density update
3.7 Electrostatic (Hartree) potential
3.8 Kinetic energy, scalar relativity, spin-orbit coupling, and full relativity
3.9 Eigenvalue solver and (fractional) occupation numbers
3.10 SCF Cycle: Initialization, density mixing, preconditioning, convergence
3.11 Energy derivatives (forces, stress) and geometry optimization
3.12 Molecular dynamics
3.13 Thermodynamic Integration
3.14 Electronic constraints
3.15 Delta-SCF Occupations
3.16 Embedding in external fields
3.17 QM/MM Embedding
3.18 Continuum Solvation Methods
3.19 Hubbard corrected DFT (DFT+U)
3.20 C 6 / R 6 corrections for long-range van der Waals interactions
3.21 Many-Body Dispersion (MBD) method
3.22 Exchange-hole dipole moment (XDM) dispersion method
3.23 D3 Dispersion Correction
3.24 Calculating nonlocal correlation energy within density functional approach
3.25 Hartree-Fock, hybrid functionals, G W , et al. : All the details
3.26 Hartree-Fock and hybrid functionals, including periodic systems
3.27 Periodic GW in FHI-aims
3.28 Dynamical configuration interaction in FHI-aims
3.29 TDDFT - linear response
3.30 Real-Time and Imaginary-Time TDDFT
3.31 NEO
3.32 Bethe-Salpeter equation: BSE
3.33 CC-aims: Interface to CC4S
3.34 Interface to LibRPA
3.35 Adiabatic Connection Correlation Methods
3.36 DFPT - density functional perturbation theory module
3.37 Response to atomic coordinate perturbations using DFPT for Hessian and phonon calculations
3.38 Response to homogenous electric fields using DFPT for polarizability and dieletric constant ...
3.39 Calculating polarization of solids with FHI-aims
3.40 Electron-Phonon Coupling and Electronic Friction
3.41 Superconductivity
3.42 Linear macroscopic dielectric function and Kubo-Greenwood transport
3.43 Electronic Transport
3.44 ESP charges
3.45 Projections of the DOS
3.46 Magnetic Response: Nuclear Magnetic Resonance and Magnetizability
3.47 Large-scale, massively parallel: Memory use, sparsity, communication, etc.
3.48 Fragment molecular orbital DFT calculations
3.49 Symmetry
3.50 Localisation of Molecular Orbital with Optimised Unitary Transformations
3.51 Atomic Simulation Environment (ASI) API
3.52 Output options
3.53 Finite Nuclear Models
3.54 Deprecated keywords
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4 Running FHI-aims: Guides to specific tasks
4.1 Ground state DFT: Total energies and relaxation
4.2 Heavy elements ( Z ≳ 30): Modifications for scalar relativity
4.3 k-point sampling in the Brillouin zone for semiconductors
4.4 Plotting the band structure and density of states of a solid
4.5 Visualizing charge densities and orbitals
4.6 Computation of vibrational and phonon properties
4.7 Restarting FHI-aims calculations
4.8 Finding Transition States: the aimsChain
4.9 Plugin for free-energy calculations with molecular dynamics: PLUMED
4.10 Script based parallel tempering (a.k.a. replica exchange)
4.11 Formation energies of charged defects
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5 The AITRANSS package
5.1 Source code and supporting materials
5.2 Compiling the aitranss module
5.3 How to set-up and run transport calculations
5.4 Keywords of file tcontrol
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A Trouble-shooting
A.1 Format flags required by some compilers
A.2 FHI-aims aborts with a segfault at the beginning of the first test run.
A.3 Use of FHI-aims with multithreaded BLAS (e.g., Intel’s MKL)
A.4 Parallel runs across different file systems
A.5 I’m running a calculation for a large system, and it exits abrutply. What’s going on?
A.6 What do I do if I run out of memory?
A.7 Nearly singular basis sets: Strange results from small-unit-cell periodic calculation with ma...
A.8 No convergence of the s.c.f. cycle even after many iterations
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B Structure of the code
B.1 Flow of the program
B.2 Commenting and style requests
C Debug Manager
D XML output
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E Optional Libraries to be Linked into FHI-aims
E.1 Adding Optional Libraries into FHI-aims: Stubs
E.2 Spglib
E.3 Libxc
E.4 cffi — Python 2/3 interface to FHI-aims
E.5 TREXIO - An interoperable wave function file format
F Multiple Instances of FHI-aims
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G GPU Acceleration of FHI-aims
G.1 Introduction
G.2 Prerequisites
G.3 Installation
G.4 Running FHI-aims with GPU Acceleration
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H More on CMake
H.1 The build process
H.2 All CMake variables
H.3 CMake for developers
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I Building FHI-aims with a make.sys
I.1 A more measured approach to building FHI-aims
I.2 Compilation options beyond the standard Makefile
J Phase convention of real spherical harmonics
Bibliography
Index
Appendix G
GPU Acceleration of FHI-aims
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F Multiple Instances of FHI-aims
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G.1 Introduction