From 159bdfb0af9508e41bce51249ba8388b63d5c3b4 Mon Sep 17 00:00:00 2001 From: shenzx Date: Fri, 17 Jul 2026 12:06:30 +0800 Subject: [PATCH 1/2] add TB2J_interface --- interfaces/TB2J_interface/README.md | 79 + .../example01/Fe_ONCV_PBE_FR-1.0.upf | 2240 +++++++++++++++++ .../example01/Fe_gga_8au_100Ry_4s2p2d1f.orb | 1841 ++++++++++++++ interfaces/TB2J_interface/example01/INPUT | 22 + interfaces/TB2J_interface/example01/STRU | 23 + 5 files changed, 4205 insertions(+) create mode 100755 interfaces/TB2J_interface/README.md create mode 100755 interfaces/TB2J_interface/example01/Fe_ONCV_PBE_FR-1.0.upf create mode 100755 interfaces/TB2J_interface/example01/Fe_gga_8au_100Ry_4s2p2d1f.orb create mode 100755 interfaces/TB2J_interface/example01/INPUT create mode 100755 interfaces/TB2J_interface/example01/STRU diff --git a/interfaces/TB2J_interface/README.md b/interfaces/TB2J_interface/README.md new file mode 100755 index 00000000000..524aff21a65 --- /dev/null +++ b/interfaces/TB2J_interface/README.md @@ -0,0 +1,79 @@ +# TB2J Interface + +This directory contains the interface between ABACUS and TB2J, an open-source Python package for the automatic computation of magnetic interactions. + +## Introduction + +[TB2J](https://github.com/mailhexu/TB2J) is an open-source Python package for the automatic computation of magnetic interactions (including exchange and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from density functional Hamiltonians based on Wannier functions or linear combinations of atomic orbitals. The program is based on Green’s function method with the local rigid spin rotation treated as a perturbation. The ABACUS interface has been added since TB2J version 0.8.0. + +The Heisenberg Hamiltonian in TB2J contains three different parts, which are: + +$E = -\sum_{i \neq j} \left[ J_{\text{iso}}^{ij} \vec{S}_i \cdot \vec{S}_j + \vec{S}_i J_{\text{ani}}^{ij} \vec{S}_j + \vec{D}_{ij} \cdot (\vec{S}_i \times \vec{S}_j) \right],$ + +where $J_{\text{iso}}^{ij}$ represents the isotropic exchange, $J_{\text{ani}}^{ij}$ represents the symmetric anisotropic exhcange which is a 3 $\times$ 3 tensor with $J^{\text{ani}} = J^{\text{ani,T}}$, $\vec{D}_{ij}$ represents the Dzyaloshinskii-Moriya interaction (DMI). + +> **Note:** Exchange parameters conventions for other Heisenberg Hamiltonian can be found in [Conventions of Heisenberg Model](https://tb2j.readthedocs.io/en/latest/src/convention.html). + +For more information, see the documentation on https://tb2j.readthedocs.io/en/latest/ + +## Installation + +The most easy way to install TB2J is to use pip: + +```bash +pip install TB2J +``` + +You can also download TB2J from the github page, and install with: + +```bash +git clone https://github.com/mailhexu/TB2J.git +cd TB2J +python setup.py install +``` + +## How to use + +With the LCAO basis set, TB2J can directly take the output and compute the exchange parameters. For the PW and LCAO-in-PW basis set, the Wannier90 interace can be used instead. In this tutorial we will use LCAO. + +The `example01` directory contains a simple example demonstrating how to use the ABACUS to generate the input files required for TB2J for iron (Fe), then perform TB2J to calculate magnetic interactions. + +#### 1. Perform ABACUS calculation. + +After the key parameter `out_mat_hs2` is turned on, the Hamiltonian matrix $H(R)$ (in $Ry$) and overlap matrix $S(R)$ will be written into files in the directory `OUT.${suffix}` . In the INPUT, the line: + +``` +suffix Fe +``` + +specifies the suffix of the output, in this calculation, we set the path to the directory of the DFT calculation, which is the current directory (".") and the suffix to Fe. + +> **Note (ABACUS v3.9.0.25+):** Starting from ABACUS v3.9.0.25, the output format has changed to standard CSR format with filenames `hrs1_nao.csr`, `hrs2_nao.csr` (for nspin=2), and `srs1_nao.csr`. The parameter `out_mat_hs2` now supports optional precision control: `out_mat_hs2 1 8` (default 8 digits). TB2J v0.9.0+ is required to read the new format. For older TB2J versions, please use ABACUS v3.8.x or earlier. + +#### 2. Perform TB2J calculation: + +```bash +abacus2J.py --path . --suffix Fe --elements Fe --kmesh 7 7 7 +``` + +This first reads the atomic structures from the `STRU` file, then reads the Hamiltonian and overlap matrices. It also reads the fermi energy from the `OUT.Fe/running_scf.log` file. +> **Note:** For ABACUS v3.9.0.25+, the matrices are stored in `hrs1_nao.csr`, `hrs2_nao.csr` (nspin=2), and `srs1_nao.csr` files. For older versions, they are in `data-HR-*` and `data-SR-*` files. + +With the command above, we can calculate the $J$ with a $7 \times 7 \times 7$ k-point grid. This allows for the calculation of exchange between spin pairs between $7 \times 7 \times 7$ supercell. Note: the kmesh is not dense enough for a practical calculation. For a very dense k-mesh, the `--rcut` option can be used to set the maximum distance of the magnetic interactions and thus reduce the computation cost. But be sure that the cutoff is not too small. + +The description of the output files in `TB2J_results` can be found in the [TB2J documentation](https://tb2j.readthedocs.io/en/latest/src/output.html). + +Several other formats of the exchange parameters are also provided in the `TB2J_results` directory , which can be used in spin dynamics code, e.g. [MULTIBINIT](https://docs.abinit.org/tutorial/spin_model/), [Vampire](https://vampire.york.ac.uk/). + +### Parameters of abacus2J.py + +We can use the command + +```bash +abacus2J.py --help +``` + +to view the parameters and the usage of them in abacus2J.py. + +### Acknowledgments +We thanks to Xu He and Zhenxiong Shen to provide critical interface support. diff --git a/interfaces/TB2J_interface/example01/Fe_ONCV_PBE_FR-1.0.upf b/interfaces/TB2J_interface/example01/Fe_ONCV_PBE_FR-1.0.upf new file mode 100755 index 00000000000..e8be59c2c79 --- /dev/null +++ b/interfaces/TB2J_interface/example01/Fe_ONCV_PBE_FR-1.0.upf @@ -0,0 +1,2240 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Fe 26.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.09 -3.45 5 8 6.69 + 1 2.11 -2.19 5 8 7.45 + 2 2.06 -0.27 5 8 8.56 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.2598 + 1 2 2.9512 + 2 2 1.2415 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 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a/interfaces/TB2J_interface/example01/Fe_gga_8au_100Ry_4s2p2d1f.orb b/interfaces/TB2J_interface/example01/Fe_gga_8au_100Ry_4s2p2d1f.orb new file mode 100755 index 00000000000..b6094396abf --- /dev/null +++ b/interfaces/TB2J_interface/example01/Fe_gga_8au_100Ry_4s2p2d1f.orb @@ -0,0 +1,1841 @@ +--------------------------------------------------------------------------- +Element Fe +Energy Cutoff(Ry) 100 +Radius Cutoff(a.u.) 8 +Lmax 3 +Number of Sorbital--> 4 +Number of Porbital--> 2 +Number of Dorbital--> 2 +Number of Forbital--> 1 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 801 +dr 0.01 + Type L N + 0 0 0 +2.63721883026058e+00 2.63687946544387e+00 2.63586160079002e+00 2.63416592555838e+00 +2.63179358808203e+00 2.62874619511590e+00 2.62502581091784e+00 2.62063495605662e+00 +2.61557660593890e+00 2.60985418904603e+00 2.60347158486973e+00 2.59643312153472e+00 +2.58874357309500e+00 2.58040815648957e+00 2.57143252814242e+00 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diff --git a/interfaces/TB2J_interface/example01/INPUT b/interfaces/TB2J_interface/example01/INPUT new file mode 100755 index 00000000000..9ad7f42a40d --- /dev/null +++ b/interfaces/TB2J_interface/example01/INPUT @@ -0,0 +1,22 @@ +INPUT_PARAMETERS +suffix Fe +stru_file STRU +pseudo_dir ./ +orbital_dir ./ +calculation scf +scf_nmax 100 +ntype 1 +ecutwfc 100 +scf_thr 1e-06 +ks_solver genelpa +basis_type lcao +gamma_only 0 +smearing_method gauss +smearing_sigma 0.001 +symmetry 0 +mixing_type broyden + +nspin 2 +kspacing 0.10 +out_mul 1 +out_mat_hs2 1 diff --git a/interfaces/TB2J_interface/example01/STRU b/interfaces/TB2J_interface/example01/STRU new file mode 100755 index 00000000000..0bce767a2db --- /dev/null +++ b/interfaces/TB2J_interface/example01/STRU @@ -0,0 +1,23 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE_FR-1.0.upf + +NUMERICAL_ORBITAL +Fe_gga_8au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.8897261258369282 + +LATTICE_VECTORS +2.8660000000 0.0000000000 0.0000000000 +0.0000000000 2.8660000000 0.0000000000 +0.0000000000 0.0000000000 2.8660000000 + +ATOMIC_POSITIONS +Direct + +Fe +0.0000000000 +2 +0.0000000000 0.0000000000 0.0000000000 1 1 1 mag 3.0 +0.5000000000 0.5000000000 0.5000000000 1 1 1 mag 3.0 + From 583a991dc76d2fd29bec6a29b76bf8bfc99ebcba Mon Sep 17 00:00:00 2001 From: shenzx Date: Mon, 20 Jul 2026 09:11:18 +0800 Subject: [PATCH 2/2] add TB2J interface --- Fe_ONCV_PBE-1.0.upf | 1555 +++++++++++++++++++++++++ Fe_gga_9au_100Ry_4s2p2d1f.orb | 2066 +++++++++++++++++++++++++++++++++ INPUT | 22 + STRU | 23 + 4 files changed, 3666 insertions(+) create mode 100755 Fe_ONCV_PBE-1.0.upf create mode 100755 Fe_gga_9au_100Ry_4s2p2d1f.orb create mode 100755 INPUT create mode 100755 STRU diff --git a/Fe_ONCV_PBE-1.0.upf b/Fe_ONCV_PBE-1.0.upf new file mode 100755 index 00000000000..42e0d33a1ad --- /dev/null +++ b/Fe_ONCV_PBE-1.0.upf @@ -0,0 +1,1555 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Fe 26.00 3 4 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08667 -3.45509 5 8 6.68986 + 1 2.11172 -2.20653 5 8 7.45338 + 2 2.06193 -0.27580 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87426 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.26061 + 1 2 2.97009 + 2 2 1.24375 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# 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+out_mat_hs2 1 diff --git a/STRU b/STRU new file mode 100755 index 00000000000..c574a14128b --- /dev/null +++ b/STRU @@ -0,0 +1,23 @@ +ATOMIC_SPECIES +Fe 55.845 Fe_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Fe_gga_9au_100Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.8897261258369282 + +LATTICE_VECTORS +2.8660000000 0.0000000000 0.0000000000 +0.0000000000 2.8660000000 0.0000000000 +0.0000000000 0.0000000000 2.8660000000 + +ATOMIC_POSITIONS +Direct + +Fe +0.0000000000 +2 +0.0000000000 0.0000000000 0.0000000000 1 1 1 mag 3.0 +0.5000000000 0.5000000000 0.5000000000 1 1 1 mag 3.0 +