Evolutionary optimized PAW (EPAW) data-sets across the periodic table

ORAL

Abstract

<div>We have recently designed and implemented a method named “Evolutionary Generator of projector augmented wave datasets” (EPAW-1.0) [1,2] to produce optimized projector augmented-wave (EPAW) data-sets. The generated EPAW data-sets are transferable and can be employed in Quantum ESPRESSO and ABINIT distributions for the accurate prediction of materials properties at the scalar relativistic level. The accuracy level is very close to the highly precise calculations by the all-electron full potential linearized Augmented-plane-wave (AE-FLAPW) approach as implemented in the WIEN2k code. The EPAW performance level in solid-state studies is nearly uniform over an enlarged pressure region and outperforms other standard PAW dataset libraries, ultra-soft, and norm-conserving pseudopotentials mentioned in the reported effort by Lejaeghere et al. [3]. Employing EPAW-1.0, we generate both LDA and GGA EPAW libraries especially for low-pressure calculations for elements across the periodic table.

1) K. Sarkar et al., J COMPUT PHYS,347 (2017), 39.
2) K. Sarkar et al., COMPUT PHYS COMMUN,233 (2018), 110.
3) K. Lejaeghere et al., Science (80), 351 (2016).</div>

*This work is supported primarily by grants NSF/EAR 1348066. NAWH is supported by NSF grant DMR-1507942.

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Presenters

  • Kanchan Sarkar

    • Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory (LDEO), and Applied Physics and Applied Mathematics (APAM), Columbia University in the City o
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA

Authors

  • Kanchan Sarkar

    • Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory (LDEO), and Applied Physics and Applied Mathematics (APAM), Columbia University in the City o
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA

  • Natalie A Holzwarth

    • Department of Physics, Wake Forest University

  • Renata Wentzcovitch

    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York
    • Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory (LDEO), and Applied Physics and Applied Mathematics (APAM), Columbia University in the City o
    • Department of Applied Physics and Applied Mathematics, Department of Earth and Environmental Sciences, Lamont-Doherty Earth Observatory, Columbia University
    • Columbia University
    • Department of Applied Physics and Applied Mathematics, Columbia University
    • Applied Physics and Applied Mathematics and Department of Earth and Environmental Sciences, Lamont Doherty Earth Observatory, Columbia University
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA
    • Department of Applied Physics and Applied Mathematics, Columbia University in the City of New York, 500 W. 120th St., Mudd 200, MC 4701 New York, NY 10027, USA.
    • Department of Applied Physics and Applied Mathematics; Department of Earth and Environmental Sciences and Lamont-Doherty Earth Observatory, Columbia University, 10027, USA