Package: dftbplus-step
DFTB+ StepDescriptionASEAMMplug-in for DFTB+, a fast quantum mechanical simulation code.This plug-in provides a graphical user interface (GUI) for setting up
simulations usingDFTB+quantum mechanical simulation software
package. DFTB+ does quantum mechanical simulations similar to standard
density functional theory (DFT) for molecules, crystals and
materials. The simulations are carried out in an approximate way using
theDensityFunctional basedTightBinding
method (DFTB), which is typically about two orders of magnitude faster
than traditonal DFT.Free software: BSD-3-ClauseDocumentation:https://molssi-seamm.github.io/dftbplus_step/index.htmlFeaturesThe selection and use of any of the parameter sets found at theDFTB website.Single-point energy calculationsStructural (geometry) optimizationAt the moment the plug-in only handles molecular (non-periodic)
systems. Periodic systems will be added in an upcoming release.CreditsThis package was created withCookiecutterand themolssi-seamm/cookiecutter-seamm-pluginproject template.Developed by the Molecular Sciences Software Institute (MolSSI),
which receives funding from the National Science Foundation under
award ACI-1547580History2024.1.18 – Support for running in containers and writing input only.Added new property: scaled dipole.Added option to write the input file and not run DFTB+2023.11.10 – Standard structure handling and cleaned up outputSwitched to standard structure handling and naming, giving consistent options
across SEAMM.Corrected issues with the model name in the properties.Generally cleaned up the output, mainly indentation.2023.11.8 – Bugfix: Fermi level being an array caused problemsThe Fermi level in DFTB+ is a vector with 1 or 2 elements, depending whether the
calculation is spin-polarized. DFTB+ can handle different Fermi levels, but it is
not clear how useful this is, so for the time being not allowing such calculations
and treating the Fermi level as a scalar.2023.11.7 – Added structure to orbital and density plotsThe Dashboard expects ‘structure.sdf’ in order to display the structure with the
orbital or density plots from CUBE files.2023.3.5 – Fixed issues with bandstructure and DOSThe bandstructure and DOS substeps updated to work with changes in the underlying
classes. This had been missed earlier.2023.2.17.2 – Fixed bug with xTB parametersxTB runs have a blank line in results.tag which caused a crash.2023.2.17.1 – Fixed Linux bug with thread limit2023.2.17 – Limiting number of threadsBy default DFTB+ can try to use all the cores on a larger machine, which can be
inneficient for smaller systems. This changes limits DFTB+ to 1 core per 500
atoms, which seems a reasonable start. This will need more work in the future.2023.2.15 – Documentation and bug fixesRestructured the documentation and applied the new theme.Fixed crash with the plots for potentials that lack the need info for the
plots. Silently ignore the plots.Added standard properties.2022.10.20 – Added handling of properties in the database.2022.9.18 – Added spin parameters for 3ob datasetAdded the spin parameters for the 3ob parameter set from Prof. Elstner. These were
provide by Kewei Zhao on the DFTB+ mailing list, 2022-9-8.2022.9.15 – Bugfix: plots for periodic systemsfixed error with density and orbital plots for periodic systems.2022.9.9 – Density and orbital plotsAdded plots for the density, spin density, and orbitals.2022.8.22 – More documentation.Added the DFTB+ recipe #22022.8.21 – Fixed issue using Python 3.102022.8.21 – Documentation updateAdded initial recipes (tutorials)2022.8.19 – Improved information about the energyCorrected total energy to be that of the conventional cellAdded how many primitive cells make up the conventional cellAdded energy per empirical formula unitAdded these energies and counts to the output data, if selected.2022.8.17 – Finally fully added DOS and band structureNow handle magnetic systemsFixed issues with symmetry changing during optimization cause crashesFixed incorrect printing of atom charges and spinsEnhance the ChooseParameters step to support using variables for the parameter
dataset and subset2022.7.24 – Support for magnetismFixed and improved handling of spin in periodic systemsBy default now use a previous charge file or charges and spins on atoms, if
available, as starting guess.DOS and bandstructure extended to spin-polarized systems, and a combined graph
added for DOS & bandstructure.2022.7.20.1 – Correction to DOS and band structureThe DOS and band structure needed to be shifted to place the Fermi energy at zero.2022.7.20 – Bug fix for band structureBand structure sometimes had a fatal error due to charges on the structure as well
as in the charge file from a previous run.2022.5.23 – Bug fixesSpin polarized calculations & more outputAdded control over using primitive or actual cell.Bug fixes: handling atoms with no charge, and printing k-mesh2022.3.16 – Added control over using primitive or full cellWhile usually it is best to use the full symmetry and primitive cell, for some
calculations where cancelation of error is import, e.g. defect energies, it is
important to use the same cell in all the calculations. This feature allows for
this.2022.3.14 – Handling spin-polarization and improved output of charges and spin2022.2.25 – Added xTB parameters2022.2.8 – Added DOS and band structureAdded handling of space group symmetry.Automatically use the primitive cell when it is different from the conventional cell.Calculate and graph the DOS when running the energy or optimization.Added a band structure sub-step to calculate and graph the band structure. This is
an initial, working version, but needs considerable enhancement.To accomplish the above, restructured the code significantly and moved the actual
execution of DFTB+ to the appropriate sub-steps. This is need to support e.g. band
structure which requires two sequential calculations, the first to calculate the
charge density and the second to get the band structure from the fixed charge
density.2022.1.18 – Updated for DFTB+ 21.2Updated to the latest version of DFTB+ (21.2), which made large changes in how
optimizations are handled.Updated the structure handling to give the standard options for where to put the
modified configuration and how to name it.Added enhancement to calculate the electronic energy of formation, and added the
reference energies to the metadata for the main 3ob and mio datasets.2021.11.26 – Periodic calculationsAdded handling of the reciprocal space k-mesh for periodic calculations.2021.10.13 – Minor fixes and format issues.Also updated for Python 3.8 and 3.92021.6.5 – Added installation of Slater-Koster files.2021.6.4 – Updated for new command-line argument handling.Corrected the default path for the Slater-Koster functions.2021.5.21 – Added installer for DFTB+ background codeAdded a plug-in specific installer that installs DFTB+ in the seamm-dftbplus
environment if needed, and sets up the configuration file entries needed.2021.2.10 (10 February 2021)Updated the README file to give a better description.Updated the short description in setup.py to work with the new installer.Added keywords for better searchability.2021.2.3 (3 February 2021)Internal ReleaseCompatible with the enhance version of MolSystem classes.2020.12.2 (2 December 2020)First release  of a working version on PyPI.