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

<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>