Virtual Vault for Pseudopotentials and PAW Datasets
This website is an NNIN resource to provide information on pseudopotential relevant for electronic structure calculations of molecules, materials, and nanostructures. Listed below are several online databases for pseudopotentials as well as pseudopotential generators and converters.
Please click the link below to access the NNIN database of 1100 different pseudopotentials and PAW datasets from codes like Abinit, Quantum Espresso, Q-Box, and Siesta. This database is constantly expanding and we hope to have additional resources available to evaluate the performance of different pseudopotentials and also include references to works in which they were used.
Additional online resources are listed below
Additional Online Pseudopotential Databases
- CECAM Verification and Validation Program (ESVV) - In a similar spirit to the NNIN Virtual Vault, CECAM has developed an effort to compare results from different electronic structure codes. They also provide a webpage with links to pseudopotential databases and a platform for discussing different pseudopotentials.
- Quantum Espresso: This database contains both norm-conserving and ultrasoft pseudopotentials for both LDA and GGA calculations. Several different atoms are listed and in some cases, nonlinear core correction is available. These pseudopotentials are designed primarily to be used with the Quantum Espresso code.
- Abinit: This planewave pseudopotential code contains several pseudopotential databases, including ones for LDA (Troullier-Martins, Goedecker-Teter-Hutter, Hartwigsen-Goedecker-Hutter, Teter extended norm conserving, Fritz Haber Institute TM psps, core hole psps) and for GGA (Fritz Haber Institute TM psps, Hartwigsen-Goedecker-Hutter psps)
- FHI Abinit Pseudopotentials for Siesta: The Abinit and Siesta teams joined forces to translate many of the Abinit Fritz Haber Institute Troullier-Martins pseudopotentials so that they could be used with Siesta. Periodic tables for LDA and GGA are available.
- Dacapo: This plane wave code provides a list of ultrasoft pseudopotentials built using Vanderbilt's pseudopotential generator.
- Vanderbilt Ultra-Soft Pseudopotential Library - David Vanderbilt's site at Rutgers which contains a number of ultra-soft pseudopotentials based on Vanderbilt's generator code.
- First Principles Molecular Dynamics Pseudopotential Repository - Francois Gygi's website contains a nearly complete periodic table of pseudopotentials in XML format for use with the Qbox code. Conversion tools (see below) also exist to convert these pseudopotentials
- Matthias Krack of the Paul Scherrer Institute provides a database of GTH pseudopotentials in Abinit, CP2K, and CPMD formats.
- Rappe Group LDA and GGA Pseudopotential Database: The Rappe group has used the OPIUM pseudopotential generator to build several pseudopotentials and they also provide comparisons for experimental data for some of them.
- CASINO Pseudopotential Library - This database associated with the Quantum Monte Carlo code CASINO provides Hartree-Fock and Dirac-Fock Average Relativistic Effective pseudopotentials (effective core potentials) for a wide range of atoms. The pseudopotentials were generated by John Trail and more details can be found in the references listed below.
- Energy Consistent Pseudopotentials of the Stuttgart/Cologne group hosted at the Institute of Theoretical Chemistry at the Universitat Stuttgart. These pseudopotentials are semi-local.
- Periodic Table of PAW Functions - while distinct from standard pseudopotentials, this webpage provides a collection of projector augmented wave projector functions and basis for different atoms. These files can be used with the Abinit code.
- EMSL Basis Set Exchange - The Environmental Molecular Sciences Laboratory (EMSL) at the DOE Pacific Northwest Laboratory (PNL) hosts a large database of basis sets for quantum chemistry calculations.
- Clarkson University Relativistic Effective Potential Database This database contains a periodic table of relativistic effect potentials and basis sets that are generated using the shape consistent procedure developed by Christian et al. (J. Chem. Phys. 71, 4445 (1979) and generalized to include relativistic effects using Lee, Ermler, and Pitzer's methodology (J. Chem. Phys.67, 5861 (1977)). Potentials and basis sets can be download for use with Gaussian or the Columbus code.
- OPIUM - generates pseudopotentials that can be used with Quantum Espresso, Abinit, CASTEP, and FHI98md
- Octopus - generates norm-conserving Troullier-Martins pseudopotentials based on user provided parameters. The pseudopotentials are based on Jose Luis Martins' atomic program.
- Vanderbilt Pseudopotential Generator - source code to generate ultra-soft pseudopotentials
- Fritz Haber Institute Pseudopotential Program - source code and instructions on how to generate norm-conserving pseudopotentials of the Hamman and Troullier-Martins forms in the LDA and GGA approximations.
- APE (Atomic Pseudopotential Engine) can generate pseudopotentials suitable for use with Siesta, Octopus, Abinit, and Quantum Espresso.
- ADPACK - (Atomic Density funtional PACKage) is a pseudopotential package that can generate LDA and GGA pseudopotentials base on the Troullier and Martin (TM), Bachelet Hamann, and Schulter (BHS), or Hamann schemes. These pseudopotentials are used primarily with the OPENMX package.
- J. L. Martin's pseudopotential generator with a convertor to Abinit format included.
- Siesta ATOM pseudopotential generator: This generator developed by Alberto Garcia can be found in the Siesta distribution and builds off the same foundation as J. L. Martin's generator. It can be found in subdirectory /Pseudo/atom of the Siesta distribution. Registration is required.
- Paolo Giannozzi's site for the ld1 program: This site provides a stand-alone version of the pseudopotential program as well as document for its use. The most up-to-date version maintained by Andrea Dal Corso can be found in the Quantum Espresso distribution.
- Atompaw - this program developed and maintained by Natalie Holzwarth generates projector and basis functions for use with Blochl's Projector Augmented Wave (PAW) method.
- PSPConvert - conversion tool between fhi, cpi, and ncpp pseudopotential file formats that is written in Python 2.4. Required pygsl-0.9.3. Also available here.
- Qbox <-> Quantum Espresso UPF: Conversion packages can be downloaded at this site to convert between Qbox's XML format and Quantum Espresso's Unified Pseudopotential Format.
- Quantum Espresso Converters: The Quantum Espresso package contains a number of pseudopotential conversion scripts which convert various pseudopotential formats (Vanderbilt, FHI (cpi or fhi), CPMD, CP90, PWscf ncpp, rrkj3) to Quantum Espresso's UnifiedPseudopotential Format (UPF). These tools can be found in the subdirectory upftools.
- Abinit Pseudopotential Convertors: The Abinit project has pseudopotential conversion to tools to convert from the J. L. Martin format, FHI cpi format (see bottom of page), and also a tool to generate PAW data based on Vanderbilt ultra-soft pseudopotentials.
Key Psuedopotential References
- Electronic Structure: Basic Theory and Practical Methods, Richard M. Martin, Cambridge University Press: Chapter 11 provides a good overview of pseudopotential theory.
- The Plane Wave Pseudopotential Approach, Bernd Meyer, in Computational Nanoscience: Do It Yourself!, J. Grotendorst, S. Blugel, D. Marx (Eds.) NIC Series, Vol 31, 71-83 (2006).
- G. B. Bachelet, D. R. Hamann, and M. Schluter, "Pseudopotentials that work: From H to Pu", Physical Review B, 26, 4199 (1982).
- L. Kleinman and D. M. Bylander, "Efficacious Form for Model Pseudopotentials", Physical Review Letters, 48, 1425 (1982).
- D. R. Hamann, "Generalized norm-conserving pseudopotentials", Physical Review B, 40, 2980 (1989).
- A. M. Rappe, K. M. Rabe, E. Kaxiras, J. D. Joannopoulos, "Optimized pseudopotentials", Physical Review B, 41, 1227 (1990).
- D. Vanderbilt, "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism", Physical Review B, 41, 7892 (1990).
- N. Troullier and J. L. Martins, "Efficient Pseudopotentials for Plane Wave Calculations", Physical Review B, 43, 1993 (1991).
- X. Gonze, R. Stumpf, and M. Scheffler, "Analysis of Separable Potentials", Physical Review B, 44, 8503 (1991).
- A. Dal Corso, S. Baroni, R. Resta, S. de Gironcoli, "Ab initio calculation of phonon dispersions in II-VI semiconductors", Physical Review B, 47, 3588 (1993) - This paper contains the only published description of the pseudopotential format developed by U. von Barth and R. Car.
- P. E. Blochl, "Projector augmented-wave method", Phys. Rev. B, 50, 17953 (1994).
- J. R. Trail and R. J. Needs, "Smooth relativistic Hartree-Fock Pseudopotentials from H to Ba and Lu to Hg", J. Chem. Phys., 122, 174109 (2005).
- J. R. Trail and R. J. Needs, "Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior", J. Chem. Phys., 122 014112 (2005).
Questions or if you have pseudopotentials you would like to contribute:
Contact: Derek Stewart, Cornell Nanoscale Facility
Last revised: April 4, 2011