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Pre-registrations, frozen scripts and SHA-256 manifests for an exact-exchange partition of semilocal equilibrium-volume errors (stages IX–IX-g)

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Zenodo2026-11-02 更新2026-11-05 收录
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This record contains the pre-registration documents, frozen run and analysis scripts, SHA-256 manifests and pre-verdict control files of a six-stage study (IX, IX-b, IX-d, IX-e, IX-f, IX-g; hypotheses H35–H53) that partitions the equilibrium-volume errors of the LDA, PBE, PBEsol and revPBE functionals into exchange and correlation parts relative to non-self-consistent exact exchange, for C, Si, Ge, GaAs, MgO, LiF and NaCl (GPAW, PAW, full equations of state). It supports the manuscript “A non-linear partition of semilocal equilibrium-volume errors relative to exact exchange”. Each folder can be checked with sha256sum -c. The hashes show that the files are unchanged since they were hashed. The deposit date is later than the calculations of all six stages, so it does not by itself prove when the files were written; the order of pre-registration and results rests on the author’s logs, described in the README and in the manuscript. One known mismatch (v16/run_v16.py, corrected before any result was read) is documented in v16/DEVIATIONS_XC_V16.md. The GPAW energies, results and post-hoc analyses will be deposited in a separate record.

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2026-11-02
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