August 19, 2013 | Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, David Vanderbilt
The paper introduces a new open-source "GBRV" ultrasoft pseudopotential library designed for high-throughput density-functional theory (DFT) calculations. The authors outline the design criteria for the GBRV library, which aims to be accurate and transferable across a wide range of chemical environments, including metallic, ionic, and covalent bonding. The library is optimized for computational efficiency, with a low plane-wave cutoff of 40 Ry and a charge-density cutoff of 200 Ry. The GBRV library is compared to two other pseudopotential sets, the VASP PAW library and the PSLIB PAW library, using all-electron calculations from WIEN2k to validate their accuracy. The results show that the GBRV library outperforms both VASP and PSLIB in terms of accuracy and robustness, particularly for structures containing multiple elements in covalent and ionic environments. The GBRV library is also available as PAW potentials, making it compatible with the ABINIT code. The authors conclude that the GBRV library, along with the design criteria and testing methodology presented, will enhance the reliability and efficiency of pseudopotential-based high-throughput DFT calculations for materials design applications.The paper introduces a new open-source "GBRV" ultrasoft pseudopotential library designed for high-throughput density-functional theory (DFT) calculations. The authors outline the design criteria for the GBRV library, which aims to be accurate and transferable across a wide range of chemical environments, including metallic, ionic, and covalent bonding. The library is optimized for computational efficiency, with a low plane-wave cutoff of 40 Ry and a charge-density cutoff of 200 Ry. The GBRV library is compared to two other pseudopotential sets, the VASP PAW library and the PSLIB PAW library, using all-electron calculations from WIEN2k to validate their accuracy. The results show that the GBRV library outperforms both VASP and PSLIB in terms of accuracy and robustness, particularly for structures containing multiple elements in covalent and ionic environments. The GBRV library is also available as PAW potentials, making it compatible with the ABINIT code. The authors conclude that the GBRV library, along with the design criteria and testing methodology presented, will enhance the reliability and efficiency of pseudopotential-based high-throughput DFT calculations for materials design applications.