by Kevin F. Garrity,
Joseph W. Bennett, Karin M. Rabe, and David Vanderbilt
Updated August 26,
2019 Version 1.5 now available. See below, here(pdf) and here(pdf).
Welcome to the
GBRV pseudopotential site. This site hosts the GBRV pseudopotential
library, a highly accurate and computationally inexpensive
open-source pseudopotential library which has been designed and
optimized for use in high-throughput DFT calculations and
released under the gnu public license.
We provide potential files for direct use with the Quantum Espresso,
Abinit, and JDFTx plane-wave
pseudopotential codes, as well as input files for the Vanderbilt
Ultrasoft
pseudopotential generator. Please see our paper: K.F. Garrity, J.W. Bennett, K.M. Rabe and D. Vanderbilt,
Comput. Mater. Sci. 81, 446 (2014) (link),
for more information.
The GBRV pseudopotential library has been tested by comparing to
all-electron LAPW+LO calculations performed with the WIEN2k code in a variety of
chemical environments. The GBRV potential library has been
found to produce lattice constants, bulk moduli, and magnetic
moments which are of comparable or higher overall accuracy than other
comprehensive pseudopotential libraries across a wide variety of
bonding environments, while maintaining a low computational cost.
Please consult our paper
(local preprint) for full details on our
design criteria and testing procedure, and extra notes on the Abinit
potentials and testing data.
While these potentials have been designed for high-throughput
calculations, they should be of general use. Despite our
relatively thorough testing, we cannot guarantee that these
potentials will be appropriate for every application, but
we provide testing data as well as the input files for use with
the Vanderbilt Ultrasoft pseudopotential generator code, which
can be used to modify the potentials to suit your needs.
Please let us know if you improve on any of the potentials.
Kevin F.
Garrity
Research Associate
NIST
Formerly Postdoc at Rutgers University
kevin.garrity@nist.gov
Download Entire
Library:
Generation files for PBE QE USPP
Generation files for PBE
Abinit PAW
All PBE potentials in UPF
format for QE
All PBE potentials in
PAW format for Abinit
All LDA potentials in
UPF format for QE
All LDA potentials in
PAW format for Abinit
All PBESOL
potentials in UPF format for QE
All LDA potentials in
uspp format
All PBE potentials in
uspp format
All PBE potentials in
xml format
All LDA potentials in
xml format
Notes:
Older notes:
Results suggest the GBRV potentials provide better performance for robust high-throughput applications.
input files will produce errors due to insufficient
space for the pseudized valence states.
These should produce essentially identical results
when compared to QE versions, they are simply in a
different format.
They are simply the same input files with
different exc functionals. The pbesol potentials
were created by modifying the two parameters in pbe.f
as necessary to change from pbe to pbesol (um and bet,
see reference).
The solid state tests are very similar, but have been
updated in the paper preprint/notes. While the
potentials are improved, detailed
studies of small molecules require potentials designed
for somewhat higher plane-wave cutoffs.
Links to individual Potentials:
H
He
Li
Be
B
C
N
O
F
Ne
Na
Mg
Al
Si
P
S
Cl
Ar
K
Ca
Sc
Ti
V
Cr
Mn
Fe
Co
Ni
Cu
Zn
Ga
Ge
As
Se
Br
Kr
Rb
Sr
Y
Zr
Nb
Mo
Tc
Ru
Rh
Pd
Ag
Cd
In
Sn
Sb
Te
I
Xe
Cs
Ba
La
Hf
Ta
W
Re
Os
Ir
Pt
Au
Hg
Tl
Pb
Bi
Po
At
Rn
Thanks for discussions:
M. Torrent, I.E. Castelli, N. Marzari, G. Pizzi, N.A.W. Holzwarth, S. Cottenier, K. Lejaeghere, E. Bousquet, and others...
Figure 1: Lattice
constant error for GBRV potentials in the perovskite structure,
versus all-electron (AE) calculations. Blue squares are
USPP's tested with Quantum
Espresso, Red diamonds are PAW's tested with Abinit. The
green square and yellow diamond correspond to the Hf(4+)
alternate potential for oxides.
Note: LDA and PBESOL potentials have not been tested specifically. They are the same input files with different exc functionals.