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[ 原始碼: quantum-espresso-data-sssp ]
套件:quantum-espresso-data-sssp(1.3.0-3)
quantum-espresso-data-sssp 的相關連結
Debian 的資源:
下載原始碼套件 quantum-espresso-data-sssp:
- [quantum-espresso-data-sssp_1.3.0-3.dsc]
- [quantum-espresso-data-sssp_1.3.0.orig.tar.gz]
- [quantum-espresso-data-sssp_1.3.0-3.debian.tar.xz]
維護小組:
外部的資源:
- 主頁 [www.materialscloud.org]
相似套件:
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.