From 1ff178376d39ab4f43432331c01696c9412f5ecf Mon Sep 17 00:00:00 2001 From: hexu Date: Sun, 4 Feb 2024 21:45:19 +0100 Subject: [PATCH] add aiida-TB2J-plugin to the ecosystem page --- docs/src/ReleaseNotes.md | 3 ++- docs/src/ecosystem.md | 13 ++++++++++--- 2 files changed, 12 insertions(+), 4 deletions(-) diff --git a/docs/src/ReleaseNotes.md b/docs/src/ReleaseNotes.md index 221eb07..2578736 100644 --- a/docs/src/ReleaseNotes.md +++ b/docs/src/ReleaseNotes.md @@ -1,6 +1,7 @@ ## Release Notes - ------------------------------------------------------------------------ + + #### v0.7.7 October 11, 2023 Added script: TB2J\_magnon\_dos.py for plotting the magnon density of states. See https://tb2j.readthedocs.io/en/latest/src/magnon\_band.html diff --git a/docs/src/ecosystem.md b/docs/src/ecosystem.md index 8959ca3..7fbb589 100644 --- a/docs/src/ecosystem.md +++ b/docs/src/ecosystem.md @@ -6,9 +6,11 @@ TB2J starts from electron tight-binding-like Hamiltonian with localized basis set. Currently, this includes the Wannier-function Hamiltonian built with Wannier90, and the pseudo-atomic-orbital (PAO) based codes (SIESTA and OpenMX). -- [WANNIER90](https://wannier.org/): Wannier90 is an open-source code (released under [GPLv2](http://www.gnu.org/licenses/old-licenses/gpl-2.0.html)) for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy. Many [electronic structure codes](https://wannier.org/download/#es-codes) have an interface to Wannier90, including [Quantum ESPRESSO](http://www.quantum-espresso.org/), [Abinit](http://www.abinit.org/), [VASP](https://www.vasp.at/), [Siesta](http://www.icmab.es/siesta), [Wien2k](http://www.wien2k.at/), [Fleur](http://www.flapw.de/), [OpenMX](http://www.openmx-square.org/) and [GPAW](https://wiki.fysik.dtu.dk/gpaw/). -- [SIESTA](https://siesta-project.org/siesta/): SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods. The parsing of the SIESTA output files is through [sisl](https://github.com/zerothi/sisl). -- [OpenMX](https://www.openmx-square.org/): OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. The methods and algorithms used in OpenMX and their implementation are carefully designed for the realization of large-scale *ab initio* electronic structure calculations on parallel computers based on the MPI or MPI/OpenMP hybrid parallelism. The TB2J-OpenMX interface is packaged in [TB2J-OpenMX](https://github.com/mailhexu/TB2J-OpenMX) under the GPLv3 license. +* [WANNIER90](https://wannier.org/): Wannier90 is an open-source code (released under [GPLv2](http://www.gnu.org/licenses/old-licenses/gpl-2.0.html)) for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy. Many [electronic structure codes](https://wannier.org/download/#es-codes) have an interface to Wannier90, including [Quantum ESPRESSO](http://www.quantum-espresso.org/), [Abinit](http://www.abinit.org/), [VASP](https://www.vasp.at/), [Siesta](http://www.icmab.es/siesta), [Wien2k](http://www.wien2k.at/), [Fleur](http://www.flapw.de/), [OpenMX](http://www.openmx-square.org/) and [GPAW](https://wiki.fysik.dtu.dk/gpaw/). + +* [SIESTA](https://siesta-project.org/siesta/): SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods. The parsing of the SIESTA output files is through [sisl](https://github.com/zerothi/sisl). + +* [OpenMX](https://www.openmx-square.org/): OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. The methods and algorithms used in OpenMX and their implementation are carefully designed for the realization of large-scale *ab initio* electronic structure calculations on parallel computers based on the MPI or MPI/OpenMP hybrid parallelism. The TB2J-OpenMX interface is packaged in [TB2J-OpenMX](https://github.com/mailhexu/TB2J-OpenMX) under the GPLv3 license. #### Spin dynamics code interfaced with TB2J @@ -18,6 +20,11 @@ TB2J can provide the input files containing the parameters for Heisenberg models * [Vampire](https://vampire.york.ac.uk/):Vampire is a high performance general purpose code for the atomistic simulation of magnetic materials. Using a variety of common simulation methods it can calculate the equilibrium and dynamic magnetic properties of a wide variety of magnetic materials and phenomena, including ferro, ferri and antiferromagnets, core-shell nanoparticles, ultrafast spin dynamics, magnetic recording media, heat assisted magnetic recording, exchange bias, magnetic multilayer films and complete devices. + +#### Workflows + +* [AiiDA\_TB2J\_plugin](https://github.com/antelmor/aiida_tb2j_plugin/tree/groundstate2/aiida_tb2j): AiiDA\_TB2J\_plugin is a AiiDA plugin for high-throughput Siesta-TB2J calculations within the framework of [AiiDA](https://www.aiida.net/). + #### Codes for Linear Spin Wave method and magnon band structure * [RAD-tools](https://rad-tools.org/): RAD-tools is a python package for the spin Hamiltonian analysis (with built-in notation changes) and magnon band structure calculation. It is interfaced directly with the TB2J .txt output ("exchange.out") and can compute the magnon band structure via the [linear spin wave theory](https://rad-tools.org/en/stable/user-guide/library/magnon-dispersion.html) for **ferromagnetic**, **antiferromagnetic** and **spiral** magnetic structures. Documentation of the usage can be found on the package website: if you know python - [use as library](https://rad-tools.org/en/stable/user-guide/module/magnons/index.html) or if you do not know python - [use console interface](https://rad-tools.org/en/stable/user-guide/scripts/rad-plot-tb2j-magnons.html).