vasp-step 2026.2.5
A SEAMM plug-in for VASP
License: BSD-3-Clause
Keywords: SEAMM, SEAMMplugin, flowchart

==================
SEAMM VASP Plug-in
==================

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A SEAMM plug-in for VASP

* Free software: BSD-3-Clause
* Documentation: https://molssi-seamm.github.io/vasp_step/index.html
* Code: https://github.com/molssi-seamm/vasp_step

Features
--------

* Please edit this section!

Acknowledgements
----------------

This package was created with the `molssi-seamm/cookiecutter-seamm-plugin`_ tool, which
is based on the excellent Cookiecutter_.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter
.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),
which receives funding from the `National Science Foundation`_ under
award CHE-2136142.

.. _MolSSI: https://molssi.org
.. _`National Science Foundation`: https://www.nsf.gov


=======
History
=======
2026.2.5: Corrected r2SCAN and added functionality
    * Corrected an error with r2SCAN which resulted in running rSCAN instead!
    * Added atomic and elemental reference energies for PBE, PBE-D3BJ, r2SCAN, and
      r2SCAN-D3BJ with a 700 eV cutoff. Have all atoms through Pu and elements through
      Ar except for S which is still running.
    * Added changes in the cell parameters, density and volume to the available results,
      as well as the elapsed time for the VASP calculation and the number of processors
      used and the energy per atom.
    * Add the standard system and configuration handling to create new configurations
      and systems to store the results of calculations.
    * Added the ability to start from a previous WAVECAR file, be default that from the
      previous step of the VASP calculation.
    * Switched the default to using the new line search (ISEARCH=1) in optimizations.
    * Corrected the geometry convergence parameter to be the maximum force on an atom or
      cell coordinate, not the square.

2026.2.1: Added -D3BJ functionals and reference energies for r2SCAN-D3BJ
    * Added the natively supported functionals with D3(BJ) dispersion corrections,
      PBE-D3BJ, PBEsol-D3BJ, RPBE-D3BJ, revPBE-D3BJ, M06-l-D3BJ, TPSS-D3BJ, and
      SCAN-D3BJ. Also added r2SCAN-D3BJ using the D3 parameters from ORCA.
    * Added reference energies for r2SCAN-D3BJ with a 700 ev cutoff for elements He-Ca
      except P and S.

2026.1.28: Bugfix: protected against missing data calculating energies of formation
    * Fixed issues with missing data when trying to calculate the energies of formation,
      etc. Now the code notes the error and continues safely.

2026.1.1: Added more reference energies for r2SCAN
    * Added reference energies for r2SCAN for H-S and Ar

2025.11.26: Added cohesive and formation energies, and saving gradients
    * Added an option to save the gradients in the configuration.
    * Calculate the cohesive energy and energy of formation if tabulated atom and
      element energies are available for the DFT functional and planewave cutoff.

2025.11.2: Small improvements and better output.
    * Added missing precision control
    * Added control over using HDF5 files
    * Improved the output, particularly for optimization
    * Standardized pressure and stress units to GPa
    * Changed some of the defaults to make standard calculations work better.
      
2025.10.31: Added optimization and improved the output.

2025.10.22: First working version
    * Handles single point energies reasonably well.

2025.10.12: Plug-in created using the SEAMM plug-in cookiecutter.