Transition State Tools for VASP¶. This is not the official VASP web page. Designed to simulate the properties of systems at the atomic scale, VASP (Vienna Ab-initio Simulation Package) is a software package created, distributed, and maintained by the Hafner Research Group at the University of Vienna. This method checks the md5 hash of either the POTCAR data (PotcarSingle.hash) or the entire POTCAR file (PotcarSingle.filehash) against a database of hashes for POTCARs distributed with VASP 5.4.4.

This is not the official VASP web page. Designed to simulate the properties of systems at the atomic scale, VASP (Vienna Ab-initio Simulation Package) is a software package created, distributed, and maintained by the Hafner Research Group at the University of Vienna.

Vasp TST Tools¶

This page contains source code and scripts for finding saddle points and evaluating transition state theory (TST) rate constants with VASP.

Three saddle point finding methods and a couple other tools have been implemented to work with the VASP code. These methods are the

• Nudged Elastic Band: method for finding reaction pathways between two stable states.

• Dimer: method for finding reaction pathways when only one state is known.

• Lanczos: provides an alternative way to find the lowest mode and find saddle points.

• Optimizers: provides an alternative way to find the lowest mode and find saddle points.

• Dynamical Matrix: uses finite difference to find normal modes and reaction prefactors.

Note to Users¶

The code on this site was written by several people who were in or associated with the Jónsson group. Development and maintenance are now being coordinated in the Henkelman group at UT Austin.

We have a discussion forum to address issues related to the code and scripts.

Latest stable release (5 March 2020): Wannier90 (v3.1.0) [gzipped-tar]

Please note that:

• Wannier90 is released under the GNU General Public License (v2)
• A summary of improvements may be found in CHANGE.log
• Installation instructions may be found in README.install
• The latest User Guide and Tutorial may be found here. They may also be found in the ‘doc’ directory of the current distribution.

For developers (GitHub)

The development of Wannier90 is managed on the Wannier developers GitHub site where you will find details of on-going developments, and how to contribute to Wannier90.

Electronic Structure Codes

Wannier90 should be used in conjunction with an electronic structure code for calculating the eigenstates of the Hamiltonian operator. Currently, as far as we are aware, the following electronic structure codes interface to Wannier90:

Vasp Benchmark

• Quantum ESPRESSO (PWscf) – stable versions of the interface to Wannier90 are available in the ‘pwscf’ directory of the distribution
• Wien2k – using the wien2wannier interface
• VASP – details can be found in the vasp manual
• GPAW – see this tutorial
• pySCF – using the pyWannier90 interface

Additional packages interfaced to Wannier90

• EPW – An open-source F90/MPI code which calculates properties related to the electron-phonon interaction using density-functional perturbation theory (DFPT) and maximally-localised Wannier functions.
• Gollum – A program written in Matlab that computes the electrical and thermal transport properties of multi-terminal nano-scale systems. The program can compute transport properties of either user-defined systems described by a tight-binding (or Huckel) Hamiltonian, or more material-specific properties of systems composed of real atoms described by DFT Hamiltonians.
• NanoTCAD ViDES – An open-source Python code for simulating nanoscale devices through the self-consistent solution of the Poisson and the Schrodinger equations by means of the non-equilibrium Green’s function (NEGF) formalism.
• Z2Pack – A tool for calculating topological invariants. The method is based on tracking the evolution of hybrid Wannier functions, which is equivalent to the computation of the Wilson loop.
• WannierTools – An open-source software package for novel topological materials.
• Sisl – An API for manipulating, constructing and creating tight-binding matrices in a standard and uniform way, which also provides an interface to the TBtrans code for large-scale NEGF transport calculations.
• WannierBerri is a Python code for Wannier interpolation and tight-binding calculations of bandstructure, Berry curvature, orbital moment, as well as evaluating the Brillouin zone integrals (e.g., anomalous Hall effect). It is an alternative to postw90.x and features performance improvements and additional functionality.

Visualisation Programs

The following programs should be installed to visualise the output of Wannier90:

• gnuplot is used to plot band structures. It is available for many operating systems and is often installed on unix/Linux distributions by default
• XCrySDen is used to visualise crystal and molecular structures, Wannier functions and Fermi surfaces. It is available for Unix/Linux, Windows (using cygwin) and OSX. To correctly display files from Wannier90, use XCrySDen version 1.4 or later.
• VESTA is another program that can be used to visualise structures and Wannier functions, in particular when outputted in Gaussian cube format.

MLWFs and the LAPW formalism

Technical notes on the calculation of MLWF within the LAPW formalism are now available, courtesy of Prof. Michel Posternak [PDF].

Older versions of Wannier90

Previous releases of Wannier90 are tagged on the GitHub repository and are also provided below.

Makefile.include.linux_intel_cuda

• Wannier90 (v3.0.0), released 27 February 2019: [gzipped-tar]
• Wannier90 (v2.1.0), released 13 January 2017: [gzipped-tar]
• Wannier90 (v2.0.1), released 2 April 2015: [gzipped-tar]
• Wannier90 (v2.0), released 2 October 2013: [gzipped-tar]
• Wannier90 (v1.2), released 15 January 2010: [gzipped-tar]
• Wannier90 (v1.1), released 21 December 2007: [gzipped-tar]
• Wannier90 (v1.0.2), released 4 December 2006: [gzipped-tar]
• Wannier90 (v1.0.1), released 17 May 2006: [gzipped-tar]
• Wannier90 (v1.0), released 30 April 2006: [gzipped-tar]