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Pseudopotentials

Like most other plane-wave codes, JDFTx deals only with the valence electrons. The effect of core electrons are handled through the use of pseudopotentials.

Currently, three formats of pseudopotentials are supported by JDFTx: ABINIT .fhi format (norm-conserving), Vanderbilt .uspp format (Ultrasoft) and the Quantum Espresso (QE) UPF format (norm-conserving and ultrasoft). The QE UPF files must be of the version 2.0.1 format; older versions may be converted using the upf2upf2 utility in the QE distribution.

Use of reliable, robust and transferable pseudopotentials is an essential part of any density-functional calculation using plane-waves.

Here are some pseudopotential libraries and generators that work with JDFTx:

  • GBRV Library

    Garrity-Bennett-Rabe-Vanderbilt library is a library of ultrasoft pseudopotentials for most of the periodic table, with the exception of f-block elements. See http://www.physics.rutgers.edu/gbrv and http://arxiv.org/pdf/1305.5973v3.pdf for more information about the design, construction and testing of these pseudopotentials. These pseudopotentials are pre-distributed with JDFTx, and you can access the latest version for any element using the wildcard syntax:

    ion-species GBRV/$ID_pbe_v1.2.uspp
    ion-species GBRV/$ID_pbe_v1.uspp
    


  • SG15 Library

    Schlipf-Gygi 2015 library is a library of norm-conserving pseudopotentials for most of the periodic table, with the exception of f-block elements. See http://www.quantum-simulation.org and http://dx.doi.org/10.1016/j.cpc.2015.05.011 for more information about the design, construction and testing of these pseudopotentials. These pseudopotentials are pre-distributed with JDFTx, and you can access the latest version for any element using the wildcard syntax:

    ion-species SG15/$ID_ONCV_PBE-1.1.upf
    ion-species SG15/$ID_ONCV_PBE-1.0.upf
    


  • Virtual Vault for Pseudopotentials and PAW Datasets

    NNIN Virtual Vault is a database of pseudopotentials organized by Derek Stewart at Cornell Nanoscale Facility: http://nninc.cnf.cornell.edu (The fhi and upf format files may be used)

  • Quantum Espresso pseudopotential library

    Norm-conserving and ultrasoft UPF pseudopotentials from the QE collection may be used with JDFTx.

  • Opium Pseudopotential Generator

    Opium is a code to generate norm-conserving pseudopotentials: http://opium.sourceforge.net. Dump results in .fhi format to use with JDFTx.

  • Bennett & Rappe Pseudopotential Library

    Bennett & Rappe is a library of norm-conserving pseudopotentials generated with the Opium code. Available as .fhi files as well as Opium input files (.param).