Optimized norm-conserving pseudopotentials

Abstract

In this paper we investigate the construction of nomanserving 'soft-core' pseudopotentials with improved convergence properties of lhe plane-wave and penurbation expansions. The key factor is found to be the kinelic energy of the valence pseudo-orbitals. l h e total kinetic energy controls the convergence of lhe perturbation expansion 01 thc total energy, the kinelic energy contained in the Fourier mmponents beyond a cerlain cut-off limits the convergence or the plane-wave expansion. The simultaneous optimization of both expansions allows us lo use the Same pseudopotential in a rapidly convergent lotal-energy calculation for the nyslalline phases, and in the calculation of interatomic forces to be used in atomistic simulations of the disordered phases.

Mantle‐wide sequestration of carbon in silicates and the structure of magnesite II

“…Static (0 K), density‐functional theory calculations of fully relaxed structures of orthoenstatite ( Pbca ), perovskite ( Pbnm) , magnesite ( R ), and solid solutions of intermediate composition were performed using the Vienna ab ‐ initio simulation package (VASP) [ Kresse et al , 1992; Kresse and Furthmüller , 1996; Kresse and Joubert , 1999]. To test the effects of the assumed form of the exchange‐correlation functional and potential form, all calculations were performed based on the local density approximation (LDA) and generalized gradient approximation (GGA) with ultra‐soft pseudopotentials (USPP) as well as on GGA with projector augmented wave (PAW) potentials [ Kresse and Joubert , 1999].…”

First-principles study of structural and energetic properties of A2Hf2O7 (A=Dy, Ho, Er) compounds

“…[26][27][28][29] The exchangecorrelation functional is determined within the GGA parametrized by Perdew and Wang. [26][27][28][29] The exchangecorrelation functional is determined within the GGA parametrized by Perdew and Wang.…”

First principles molecular dynamics simulations of diopside (CaMgSi2O6) liquid to high pressure

“…For comparison, we also perform a limited number of calculations in the generalized gradient approximation (GGA). All calculations were performed with the Vienna ab initio simulation package (VASP) (Kresse et al, 1992;Kresse and Furthmuller, 1996). We computed the electronic structure and forces at the Brillouin zone center with an energy cutoff, E cut = 400 eV.…”