quantum-simulation.org

SG15 ONCV Potentials

The SG15 Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials were generated using the code ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann. The code is available at www.mat-simresearch.com. and the procedure is described in
D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
http://link.aps.org/doi/10.1103/PhysRevB.88.085117
The parameters of the SG15 potentials were optimized to reproduce the results of all-electron calculations with high accuracy, using the procedure described in
M. Schlipf and F. Gygi, Computer Physics Communications 196, 36 (2015).
http://dx.doi.org/10.1016/j.cpc.2015.05.011.
A set of fully relativistic potentials was generated by Peter Scherpelz. These potentials are available in UPF format. The relativistic pseudopotential file names include the letters "FR". The corresponding publication is
P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016)
http://dx.doi.org/10.1021/acs.jctc.6b00114".

License

The SG15 potentials are distributed under a Creative Commons Attribution-ShareAlike 4.0 license (CC BY-SA 4.0). See http://creativecommons.org/licenses/by-sa/4.0/

Download

The SG15 collection of ONCV pseudopotentials is available in UPF and XML formats. The XML format conforms to the quantum-simulation.org XML Schema specification http://www.quantum-simulation.org/schemas/species.xsd

How to reproduce the potentials

The SG15 potentials were generated using oncvpsp-2.1.1. It was recently noted that the 2.1.1 version of oncvpsp does not echo exactly the input data to the UPF and XML files that it generates. In particular, the values of the cutoff radii are modified slightly to match a node of a logarithmic mesh used in oncvpsp before they are printed. This introduces a small discrepancy that prevents exact reproduction of the potentials. If you wish to reproduce the potentials, make sure to use the actual input files (*.dat) that were used to generate the SG15 potentials. The (*.dat) files are included in the full distribution tar file sg15_oncv_2015-10-07.tar.gz.

Version numbers

Potential file names reflect their version number, starting with 1.0. As of 2018-06-25, potentials have version number 1.2. Older versions are available as sg15_oncv_2015-10-07.tar.gz

Revision history

[2020-02-06]
Generated version 1.2 of all potentials in UPF format.
[2018-06-25]
Generated version 1.2 of all potentials in XML format featuring a smooth local potential near r=0 for improved numerical convergence in plane wave calculations.
[2015-10-07]
Generated potentials for Hf, Ta, W without f electrons in valence. Updated full reference to the SG15 paper in potential files.
[2015-08-25]
Added reference to the SG15 paper in potential files.
[2015-05-20]
Updated potentials (version 1.1) for Ar, As, Cl, Cs, I, In, P, S, Sb, Se, Si, Sn, Te, Xe.
[2015-01-24]
Original distribution.

Direct access through URL

Individual potentials are available for direct web access using the following URLs

http access from the Qbox code

SG15 potentials can be used to define species in the Qbox code using the Qbox species command and the potential URL, e.g.

[qbox] species tungsten http://quantum-simulation.org/potentials/sg15_oncv/W_ONCV_PBE-1.2.xml

If the code is running on a compute node that does not have network access, the potential must first be downloaded using the wget command.

wget http://quantum-simulation.org/potentials/sg15_oncv/W_ONCV_PBE-1.1.xml

and then used to define the species

[qbox] species tungsten W_ONCV_PBE-1.2.xml