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Source: quantum-espresso-data-sssp
Section: science
Priority: optional
Maintainer: Debian PaN Maintainers <debian-pan-maintainers@alioth-lists.debian.net>
Uploaders:
Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>,
Roland Mas <lolando@debian.org>
Rules-Requires-Root: no
Build-Depends:
debhelper-compat (= 13),
Standards-Version: 4.6.2
Homepage: https://www.materialscloud.org/discover/sssp/table/efficiency
Vcs-Browser: https://salsa.debian.org/science-team/quantum-espresso-data-sssp
Vcs-Git: https://salsa.debian.org/science-team/quantum-espresso-data-sssp.git
Package: quantum-espresso-data-sssp
Architecture: all
Depends:
${misc:Depends},
Provides: quantum-espresso-data
Conflicts: quantum-espresso-data
Description: 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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