Пакет: quantum-espresso-data-sssp (1.3.0-3)

[ Источник: quantum-espresso-data-sssp  ]

Standard solid-state pseudopotentials (SSSP) library

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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