quantum-espresso-data-sssp

Standard solid-state pseudopotentials (SSSP) library

Description

The convergence pattern of each element includes for each of the considered family:

- the total number of electrons in the valence, Z;

- delta value (the error in the equation of state compared with

all-electron WIEN2k results, developed by Cottenier group), at full

converged cutoff;

- the largest phonon frequency, ωmax, at the zone boundary (as a

number), at full cutoff;

- and then as a function of wave function cutoff:

- the discrepancy of all phonon frequencies, δω̄, at the zone

boundary, with respect to the converged value;

- the convergence of the pressure, δVpress, with respect to the

converged value;

- the convergence of the cohesive energy, δEcoh, with respect to the

converged value;

- the convergence of the bands structure, η10 and max η10 with

respect to the converged value.

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