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No converged scientific benchmark or cross-material acceptance inferred.", "notes": "Exact local case pairing; PP/physical NAO match prior library set Dojo_NC_SR_Ge_library_TZDP10_plusg_ABFS_20260908. Full-content SHA256 dedup is delegated to the existing importer. for_aux is auxiliary-only, not a replacement physical orbital. Material shrink/Coulomb/Cs/density/symmetry/PyATB data are not element assets. Compact material reports are historical evidence only; no new scientific gate was run. Latest hollow-edge plot and raw spectrum also retained. GeTe valley reversal is provisional and differs from references; not a validated valley-order conclusion.", "source": { "collection": "2D reusable basis library", "original_manifest_sha256": "ad287cf6818dad580efb071930a851dbf1e1882ad27aea8dfaeb0d4749770442" }, "files": [ { "role": "pp", "path": "data/elements/Ge/pseudopotentials/111d01f680802ef14c03b72987e32a91e9ff8b4741bce2a17613b4e0845afd72.upf", "sha256": "111d01f680802ef14c03b72987e32a91e9ff8b4741bce2a17613b4e0845afd72", "size_bytes": 262557, "original_sha256": "111d01f680802ef14c03b72987e32a91e9ff8b4741bce2a17613b4e0845afd72", "label": "payload", "transformation": "none", "display_name": "Ge_Dojo-NC-SR_pp_111d01f68080.upf", "download_name": "Ge_Dojo-NC-SR_pp_111d01f68080.upf", "name_source": "descriptive_alias", "original_names": [] }, { "role": "nao", "path": "data/elements/Ge/orbitals/5b847bfd7f52338dd5ad398fca816d0a02ef0af052fc1f5527c5374283334e3d.orb", "sha256": "5b847bfd7f52338dd5ad398fca816d0a02ef0af052fc1f5527c5374283334e3d", "size_bytes": 252498, "original_sha256": "5b847bfd7f52338dd5ad398fca816d0a02ef0af052fc1f5527c5374283334e3d", "label": "payload", "transformation": "none", "dimensions": { "lmax": 3.0, "counts": { "S": 3, "P": 3, "D": 3, "F": 2 }, "basis_dimension": 41 }, "display_name": "Ge_Dojo-NC-SR_nao_5b847bfd7f52.orb", "download_name": "Ge_Dojo-NC-SR_nao_5b847bfd7f52.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "abf", "path": "data/elements/Ge/auxiliary/6f0c8fd63a14ac9c2800f128dba654f3db37df73f5617070f5fbc3b7e18d005d.abfs", "sha256": "6f0c8fd63a14ac9c2800f128dba654f3db37df73f5617070f5fbc3b7e18d005d", "size_bytes": 1517176, "original_sha256": "6f0c8fd63a14ac9c2800f128dba654f3db37df73f5617070f5fbc3b7e18d005d", "label": "payload", "transformation": "none", "dimensions": { "lmax": 8.0, "counts": { "S": 10, "P": 9, "D": 10, "F": 8, "G": 9, "H": 6, "I": 6 }, "basis_dimension": 368 }, "display_name": "Ge_Dojo-NC-SR_abf_6f0c8fd63a14.abfs", "download_name": "Ge_Dojo-NC-SR_abf_6f0c8fd63a14.abfs", "name_source": "descriptive_alias", "original_names": [] }, { "role": "for_aux", "path": "data/elements/Ge/for_aux/beab93244a56908dfcddc899d62b1d18e558a02361275f596ea2351f6547924d.orb", "sha256": "beab93244a56908dfcddc899d62b1d18e558a02361275f596ea2351f6547924d", "size_bytes": 286755, "original_sha256": "beab93244a56908dfcddc899d62b1d18e558a02361275f596ea2351f6547924d", "label": "payload", "transformation": "none", "dimensions": { "lmax": 4.0, "counts": { "S": 3, "P": 3, "D": 3, "F": 2, "G": 1 }, "basis_dimension": 50 }, "display_name": "Ge_Dojo-NC-SR_for_aux_beab93244a56.orb", "download_name": "Ge_Dojo-NC-SR_for_aux_beab93244a56.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Ge/sets/Ge-Dojo-NC-SR-d7e00de0eca1/evidence/evidence-0_manifest.json", "sha256": "7c5e90cc0def032ccd5509cb068f539cea194ce45a5012911356c84ddb871be6", "size_bytes": 7538, "original_sha256": "3bcb265681e0a605f1f92a87fd7946c9541a3ad181969b9f00f7b7b78c4e81ea", "label": "payload", "transformation": "private paths and host identifiers redacted; 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see case-specific gates.", "notes": "", "source": { "collection": "Published PP/NAO GW benchmark", "case_id": "mgo-paper-fix_gap" }, "files": [ { "role": "pp", "path": "data/elements/Mg/pseudopotentials/47fde7095f84f5e5a20972c18583ea9117b8bd2d541d31fd22e0aeb33229aeee.upf", "sha256": "47fde7095f84f5e5a20972c18583ea9117b8bd2d541d31fd22e0aeb33229aeee", "size_bytes": 90002, "original_sha256": "47fde7095f84f5e5a20972c18583ea9117b8bd2d541d31fd22e0aeb33229aeee", "label": "Mg_ONCV_PBE-1.0.upf", "transformation": "none", "display_name": "Mg_ONCV_PBE-1.0.upf", "download_name": "Mg_ONCV_PBE-1.0.upf", "name_source": "recorded", "original_names": [ "Mg_ONCV_PBE-1.0.upf" ] }, { "role": "nao", "path": "data/elements/Mg/orbitals/15710c0228c048acf63560df827e77ba46f9d8e387f455ce5f58a8831f995734.orb", "sha256": "15710c0228c048acf63560df827e77ba46f9d8e387f455ce5f58a8831f995734", "size_bytes": 253098, "original_sha256": "15710c0228c048acf63560df827e77ba46f9d8e387f455ce5f58a8831f995734", "label": "Mg_gga_10au_100Ry_6s3p2d.orb", "transformation": "none", "dimensions": { "lmax": 2.0, "counts": { "S": 6, "P": 3, "D": 2 }, "basis_dimension": 25 }, "display_name": "Mg_gga_10au_100Ry_6s3p2d.orb", "download_name": "Mg_gga_10au_100Ry_6s3p2d.orb", "name_source": "recorded", "original_names": [ "Mg_gga_10au_100Ry_6s3p2d.orb" ] }, { "role": "abf", "path": "data/elements/Mg/auxiliary/8c1fecaf4066fffbfc9f34a4ab9c8a59e0a2569a1c5ecfa83d3d25a61b7e63fb.abfs", "sha256": "8c1fecaf4066fffbfc9f34a4ab9c8a59e0a2569a1c5ecfa83d3d25a61b7e63fb", "size_bytes": 2396658, "original_sha256": "8c1fecaf4066fffbfc9f34a4ab9c8a59e0a2569a1c5ecfa83d3d25a61b7e63fb", "label": "Mg_6s3p2d2f2g_1e-6.abfs", "transformation": "none", "dimensions": { "lmax": 8.0, "counts": { "S": 18, "P": 15, "D": 15, "F": 14, "G": 12, "H": 8, "I": 8 }, "basis_dimension": 536 }, "display_name": "Mg_6s3p2d2f2g_1e-6.abfs", "download_name": "Mg_6s3p2d2f2g_1e-6.abfs", "name_source": "recorded", "original_names": [ "Mg_6s3p2d2f2g_1e-6.abfs" ] } ], "generation_provenance": { "commit": null, "status": "historical inputs if attached; 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Current PP byte-identical to nc-sr-05 stringent: False. Original generation-time PP hash is not available from the SIAB filename alone. Do not substitute another PP into this pair. 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The auxiliary basis was generated in-run by PCA and no standalone .abfs payload is claimed." }, { "schema_version": 1, "id": "S-GTH-7d963648ee3b", "element": "S", "family": "GTH", "validation_scope": "historical_producer_Cs_exchange_and_direct_Coulomb_passed; near_gap_GW_only; new_AE_screening_pending", "notes": "Exact historical producer-use association, not a universal material acceptance or proof of original atomic generator PP lineage. Filename channel counts are not authoritative. 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Near-degenerate Gamma/K valence ordering is unresolved. 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scientific values retained", "display_name": "evidence-7_gaussian_recipe.json", "download_name": "evidence-7_gaussian_recipe.json", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-Dojo-NC-SR-7c3a95ba989c/evidence/evidence-8_band.txt", "sha256": "be9e66c6ffc7a4866a0b7383106908f635b2eb05e192ce9be19824091ed1262f", "size_bytes": 1064737, "original_sha256": "be9e66c6ffc7a4866a0b7383106908f635b2eb05e192ce9be19824091ed1262f", "label": "payload", "transformation": "none", "display_name": "evidence-8_band.txt", "download_name": "evidence-8_band.txt", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-Dojo-NC-SR-7c3a95ba989c/evidence/evidence-9_KPT", "sha256": "ad072b869ff724daef578760f252594106768a03525e33ed257fa59617c5c7f5", "size_bytes": 28820, "original_sha256": "ad072b869ff724daef578760f252594106768a03525e33ed257fa59617c5c7f5", "label": "payload", "transformation": "none", "display_name": "evidence-9_KPT", "download_name": "evidence-9_KPT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-Dojo-NC-SR-7c3a95ba989c/evidence/evidence-10_STRU", "sha256": "d439adc4f29bc873d2b527a1b536b38f5f158634264ee27cdef688dca328d2ec", "size_bytes": 667, "original_sha256": "d439adc4f29bc873d2b527a1b536b38f5f158634264ee27cdef688dca328d2ec", "label": "payload", "transformation": "none", "display_name": "evidence-10_STRU", "download_name": "evidence-10_STRU", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-Dojo-NC-SR-7c3a95ba989c/evidence/evidence-11_PBE_AUDIT.json", "sha256": "a2af234d806b338509b5a80ffe3cfc760051296f0bea370911e4a1427476b956", "size_bytes": 2230, "original_sha256": "e4271d064e00d03c60380707c4452fa7d802e43df2565ca11522a638c73900b1", "label": "payload", "transformation": "private paths and host identifiers redacted; scientific values retained", "display_name": "evidence-11_PBE_AUDIT.json", "download_name": "evidence-11_PBE_AUDIT.json", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-Dojo-NC-SR-7c3a95ba989c/evidence/evidence-12_display_mapping.npz", "sha256": "57d00f3a089b426d78f506173dbdf722b6af06e9b4d8f135f83b3d755c932f7b", "size_bytes": 42506, "original_sha256": "57d00f3a089b426d78f506173dbdf722b6af06e9b4d8f135f83b3d755c932f7b", "label": "payload", "transformation": "none", "display_name": "evidence-12_display_mapping.npz", "download_name": "evidence-12_display_mapping.npz", "name_source": "archive_name", "original_names": [] } ], "generation_provenance": { "commit": null, "status": "historical inputs if attached; generation-time provenance is not inferred from filenames" }, "used_by": [] }, { "schema_version": 1, "id": "Se-Dojo-NC-SR-ada110d94ec1", "element": "Se", "family": "Dojo-NC-SR", "validation_scope": "repository_paired_candidate; periodic_PBE_head_pending", "notes": "Existing TZDP and SIAB recipe reused. Current PP byte-identical to nc-sr-05 stringent: False. Original generation-time PP hash is not available from the SIAB filename alone. Do not substitute another PP into this pair. No matched ABFS attached.", "source": { "collection": "2D reusable basis library", "original_manifest_sha256": "9fa55ce97321566e900faee729756ea5590baecc282a29be0822489ba79e66f8" }, "files": [ { "role": "pp", "path": "data/elements/Se/pseudopotentials/1f5d0f8b99028dee90766aab811ce5d8bb2c2b2ad38ec60436d1c2888ef5109c.upf", "sha256": "1f5d0f8b99028dee90766aab811ce5d8bb2c2b2ad38ec60436d1c2888ef5109c", "size_bytes": 209555, "original_sha256": "1f5d0f8b99028dee90766aab811ce5d8bb2c2b2ad38ec60436d1c2888ef5109c", "label": "payload", "transformation": "none", "display_name": "Se_Dojo-NC-SR_pp_1f5d0f8b9902.upf", "download_name": "Se_Dojo-NC-SR_pp_1f5d0f8b9902.upf", "name_source": "descriptive_alias", "original_names": [] }, { "role": "nao", "path": "data/elements/Se/orbitals/71b39321e69fa4d961931873d1aa8d51756a2c1e9389962ad62e9f27c5b528d8.orb", "sha256": "71b39321e69fa4d961931873d1aa8d51756a2c1e9389962ad62e9f27c5b528d8", "size_bytes": 252890, "original_sha256": "71b39321e69fa4d961931873d1aa8d51756a2c1e9389962ad62e9f27c5b528d8", "label": "payload", "transformation": "none", "dimensions": { "lmax": 3.0, "counts": { "S": 3, "P": 3, "D": 3, "F": 2 }, "basis_dimension": 41 }, "display_name": "Se_Dojo-NC-SR_nao_71b39321e69f.orb", "download_name": "Se_Dojo-NC-SR_nao_71b39321e69f.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-Dojo-NC-SR-ada110d94ec1/evidence/evidence-0_SIAB_INPUT", "sha256": "1357213ec4bb9ab221f118bfb40aa27dbf5223f50a236d4cf9dc9b6b19263bd9", "size_bytes": 1578, "original_sha256": "0deb658d8a5ac7677683f1efb77cf3e54ba04402b70fad5c99a3393072aeeab4", "label": "payload", "transformation": "private paths and host identifiers redacted; scientific values retained", "display_name": "evidence-0_SIAB_INPUT", "download_name": "evidence-0_SIAB_INPUT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-Dojo-NC-SR-ada110d94ec1/evidence/evidence-1_INPUT", "sha256": "f1d0efcaabdac7b7a134bb78be18ff154a39316ab6e6e056a929e25ce30f96ad", "size_bytes": 1126, "original_sha256": "f1d0efcaabdac7b7a134bb78be18ff154a39316ab6e6e056a929e25ce30f96ad", "label": "payload", "transformation": "none", "display_name": "evidence-1_INPUT", "download_name": "evidence-1_INPUT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-Dojo-NC-SR-ada110d94ec1/evidence/evidence-2_ORBITAL_RESULTS.txt", "sha256": "b2df8ef3e4cbe05eb7da2573a23b9041a84c1b62cd1f6ad8c124172070c40da6", "size_bytes": 7670, "original_sha256": "b2df8ef3e4cbe05eb7da2573a23b9041a84c1b62cd1f6ad8c124172070c40da6", "label": "payload", "transformation": "none", "display_name": "evidence-2_ORBITAL_RESULTS.txt", "download_name": "evidence-2_ORBITAL_RESULTS.txt", "name_source": "archive_name", "original_names": [] } ], "generation_provenance": { "commit": null, "status": "historical inputs if attached; generation-time provenance is not inferred from filenames" }, "used_by": [] }, { "schema_version": 1, "id": "Se-Dojo-stringent-0044297b8f6c", "element": "Se", "family": "Dojo-stringent", "validation_scope": "generation_and_radial_sanity_only; material_PBE_head_pending", "notes": "Missing q24 matched pair generated once. Actual 6s6p3d2f dimension53; rcut10bohr; training150Ry. Do not substitute the older q16 Se pair. 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The auxiliary basis was generated in-run by PCA and no standalone .abfs payload is claimed." }, { "schema_version": 1, "id": "Se-GTH-4b941920e1f4", "element": "Se", "family": "GTH", "validation_scope": "historical_producer_use; accepted numerical gate recorded in central ledger; new_AE_screening_pending", "notes": "Input-manifest association verified. Physical orbital has extra channels not all present in filename. 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Current PP byte-identical to nc-sr-05 stringent: False. Original generation-time PP hash is not available from the SIAB filename alone. Do not substitute another PP into this pair. No matched ABFS attached.", "source": { "collection": "2D reusable basis library", "original_manifest_sha256": "affd75d11fdf289e13bc280833c1fcb0d3dab2599bd9801087bafb1efbc2ad12" }, "files": [ { "role": "pp", "path": "data/elements/Se/pseudopotentials/fe16ad08cddc217042ff9df801ed3cc62e9fa53029459d4fe01e676cb8a8120b.upf", "sha256": "fe16ad08cddc217042ff9df801ed3cc62e9fa53029459d4fe01e676cb8a8120b", "size_bytes": 115356, "original_sha256": "fe16ad08cddc217042ff9df801ed3cc62e9fa53029459d4fe01e676cb8a8120b", "label": "payload", "transformation": "none", "display_name": "Se_SG15_pp_fe16ad08cddc.upf", "download_name": "Se_SG15_pp_fe16ad08cddc.upf", "name_source": "descriptive_alias", "original_names": [] }, { "role": "nao", "path": "data/elements/Se/orbitals/6ff2451f21f864fbb193e9a86420d85c797f6e2c06e9958febeb2f83f3d5e700.orb", "sha256": "6ff2451f21f864fbb193e9a86420d85c797f6e2c06e9958febeb2f83f3d5e700", "size_bytes": 183637, "original_sha256": "6ff2451f21f864fbb193e9a86420d85c797f6e2c06e9958febeb2f83f3d5e700", "label": "payload", "transformation": "none", "dimensions": { "lmax": 2.0, "counts": { "S": 3, "P": 3, "D": 2 }, "basis_dimension": 22 }, "display_name": "Se_SG15_nao_6ff2451f21f8.orb", "download_name": "Se_SG15_nao_6ff2451f21f8.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-SG15-c0d5eec35ed4/evidence/evidence-0_SIAB_INPUT", "sha256": "9ba84503e0232eb703bb8fe55f10107742715d297bffcae389c4691ea4da70aa", "size_bytes": 1870, "original_sha256": "6f523e2bff343aae85f85b0548ecf7e805650d7dd121ce95df122c6afca9515d", "label": "payload", "transformation": "private paths and host identifiers redacted; scientific values retained", "display_name": "evidence-0_SIAB_INPUT", "download_name": "evidence-0_SIAB_INPUT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-SG15-c0d5eec35ed4/evidence/evidence-1_INPUT", "sha256": "d70e391eabdc031196de5cd275c054436d7a4fca3a11ea507362b9c56f7fba0b", "size_bytes": 1115, "original_sha256": "d70e391eabdc031196de5cd275c054436d7a4fca3a11ea507362b9c56f7fba0b", "label": "payload", "transformation": "none", "display_name": "evidence-1_INPUT", "download_name": "evidence-1_INPUT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Se/sets/Se-SG15-c0d5eec35ed4/evidence/evidence-2_ORBITAL_RESULTS.txt", "sha256": "38366d6bb28c88d9be44f9782eaffadb5966f6f7ac2bbb22b506bbc29197a4ea", "size_bytes": 5608, "original_sha256": "38366d6bb28c88d9be44f9782eaffadb5966f6f7ac2bbb22b506bbc29197a4ea", "label": "payload", "transformation": "none", "display_name": "evidence-2_ORBITAL_RESULTS.txt", "download_name": "evidence-2_ORBITAL_RESULTS.txt", "name_source": "archive_name", "original_names": [] } ], "generation_provenance": { "commit": null, "status": "historical inputs if attached; generation-time provenance is not inferred from filenames" }, "used_by": [] }, { "schema_version": 1, "id": "Se-archived-2a24b0da3f66", "element": "Se", "family": "historical_raw", "role_hashes_sha256": "2a24b0da3f66c9b09c74098ef16bd0ad43e8514262f9279d8044faee1417eec6", "validation_scope": "exact archived producer input binding only; scientific acceptance not evaluated", "source": { "collection": "2D manuscript independently verified raw input", "receipt": "data/calculations/2d/WSe2/wse2-table-gw/results/raw_input_receipt.json", "license": "unknown", "redistribution": "unknown" }, "files": [ { "role": "pp", "path": "data/elements/Se/pseudopotentials/e18e8a18f12ddd61382b6051c5d6938b55159cdcb688ed3762502ed8549672e1.upf", "sha256": "e18e8a18f12ddd61382b6051c5d6938b55159cdcb688ed3762502ed8549672e1", "size_bytes": 286567, "original_sha256": "e18e8a18f12ddd61382b6051c5d6938b55159cdcb688ed3762502ed8549672e1", "label": "Se.upf", "original_name": "Se.upf", "transformation": "none", "display_name": "Se.upf", "download_name": "Se.upf", "name_source": "recorded", "original_names": [ "Se.upf" ] }, { "role": "nao", "path": "data/elements/Se/orbitals/27b5fe96537fee5d1f3aa16470ed13d950ca27bb473dbd833a26cbe3e982eabc.orb", "sha256": "27b5fe96537fee5d1f3aa16470ed13d950ca27bb473dbd833a26cbe3e982eabc", "size_bytes": 251073, "original_sha256": "27b5fe96537fee5d1f3aa16470ed13d950ca27bb473dbd833a26cbe3e982eabc", "label": "Se_gga_10au_100Ry_3s3p3d2f.orb", "original_name": "Se_gga_10au_100Ry_3s3p3d2f.orb", "transformation": "none", "display_name": "Se_gga_10au_100Ry_3s3p3d2f.orb", "download_name": "Se_gga_10au_100Ry_3s3p3d2f.orb", "name_source": "recorded", "original_names": [ "Se_gga_10au_100Ry_3s3p3d2f.orb" ] }, { "role": "abf", "path": "data/elements/Se/auxiliary/5a1efb1c203f16ca3ac408513d96f9e660b9b38be3da09a2e7c0019dba95d33b.abfs", "sha256": "5a1efb1c203f16ca3ac408513d96f9e660b9b38be3da09a2e7c0019dba95d33b", "size_bytes": 2005843, "original_sha256": "5a1efb1c203f16ca3ac408513d96f9e660b9b38be3da09a2e7c0019dba95d33b", "label": "Se_3s3p3d2f1g_1e-6.abfs", "original_name": "Se_3s3p3d2f1g_1e-6.abfs", "transformation": "none", "display_name": "Se_3s3p3d2f1g_1e-6.abfs", "download_name": "Se_3s3p3d2f1g_1e-6.abfs", "name_source": "recorded", "original_names": [ "Se_3s3p3d2f1g_1e-6.abfs" ] } ], "generation_provenance": { "commit": null, "status": "unknown; 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periodic Coulomb/shrink/EXX/GW not yet validated.", "notes": "User-selected PP/physical NAO unchanged. 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No rerun after stale wrapper failure.", "source": { "collection": "2D reusable basis library", "original_manifest_sha256": "4d51e0bc0169c6a9c9294a114cb5f44095f526a3b63cb5b2224883a4116dfbed" }, "files": [ { "role": "pp", "path": "data/elements/Sn/pseudopotentials/824e166b680846306c682f7ed838b310c2058da89de4414c32a88cefc66cf7d7.upf", "sha256": "824e166b680846306c682f7ed838b310c2058da89de4414c32a88cefc66cf7d7", "size_bytes": 115413, "original_sha256": "824e166b680846306c682f7ed838b310c2058da89de4414c32a88cefc66cf7d7", "label": "payload", "transformation": "none", "display_name": "Sn_SG15_pp_824e166b6808.upf", "download_name": "Sn_SG15_pp_824e166b6808.upf", "name_source": "descriptive_alias", "original_names": [] }, { "role": "nao", "path": "data/elements/Sn/orbitals/201fce7ba7f3d1c22ba18232a5bce36583be8840248ff08a92a97e59f33fb77e.orb", "sha256": "201fce7ba7f3d1c22ba18232a5bce36583be8840248ff08a92a97e59f33fb77e", "size_bytes": 253539, "original_sha256": "201fce7ba7f3d1c22ba18232a5bce36583be8840248ff08a92a97e59f33fb77e", "label": "payload", "transformation": "none", "dimensions": { "lmax": 3.0, "counts": { "S": 3, "P": 3, "D": 3, "F": 2 }, "basis_dimension": 41 }, "display_name": "Sn_SG15_nao_201fce7ba7f3.orb", "download_name": "Sn_SG15_nao_201fce7ba7f3.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "abf", "path": "data/elements/Sn/auxiliary/b2345f5db0cd391869e804be93cad6107bef220b55fe08540c77a013139c29b9.abfs", "sha256": "b2345f5db0cd391869e804be93cad6107bef220b55fe08540c77a013139c29b9", "size_bytes": 1499764, "original_sha256": "b2345f5db0cd391869e804be93cad6107bef220b55fe08540c77a013139c29b9", "label": "payload", "transformation": "none", "dimensions": { "lmax": 8.0, "counts": { "S": 11, "P": 8, "D": 10, "F": 8, "G": 8, "H": 6, "I": 6 }, "basis_dimension": 357 }, "display_name": "Sn_SG15_abf_b2345f5db0cd.abfs", "download_name": "Sn_SG15_abf_b2345f5db0cd.abfs", "name_source": "descriptive_alias", "original_names": [] }, { "role": "for_aux", "path": "data/elements/Sn/for_aux/a362fa110f3a2d2c187f2788da459d9b7d8d4d635cd7692a9b4d39f1d6c94b35.orb", "sha256": "a362fa110f3a2d2c187f2788da459d9b7d8d4d635cd7692a9b4d39f1d6c94b35", "size_bytes": 287796, "original_sha256": "a362fa110f3a2d2c187f2788da459d9b7d8d4d635cd7692a9b4d39f1d6c94b35", "label": "payload", "transformation": "none", "dimensions": { "lmax": 4.0, "counts": { "S": 3, "P": 3, "D": 3, "F": 2, "G": 1 }, "basis_dimension": 50 }, "display_name": "Sn_SG15_for_aux_a362fa110f3a.orb", "download_name": "Sn_SG15_for_aux_a362fa110f3a.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Sn/sets/Sn-SG15-ecc33ae61185/evidence/evidence-0_INPUT", "sha256": "dae864daae1a79b27d1f0414da44e6e80fa888aa9a741ed56af276ea1a0666b9", "size_bytes": 720, "original_sha256": "dae864daae1a79b27d1f0414da44e6e80fa888aa9a741ed56af276ea1a0666b9", "label": "payload", "transformation": "none", "display_name": "evidence-0_INPUT", "download_name": "evidence-0_INPUT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Sn/sets/Sn-SG15-ecc33ae61185/evidence/evidence-1_STRU", "sha256": "0f28b6297a31f27f6575f3c0600bf71ea6e4e6a81ac1e23fe7174aecb4bae5b6", "size_bytes": 176, "original_sha256": "0f28b6297a31f27f6575f3c0600bf71ea6e4e6a81ac1e23fe7174aecb4bae5b6", "label": "payload", "transformation": "none", "display_name": "evidence-1_STRU", "download_name": "evidence-1_STRU", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Sn/sets/Sn-SG15-ecc33ae61185/evidence/evidence-2_KPT", "sha256": "91042b39ee493cb5c1bee648adc865a2e5935a29278eb405dc009f994db55ece", "size_bytes": 29, "original_sha256": "91042b39ee493cb5c1bee648adc865a2e5935a29278eb405dc009f994db55ece", "label": "payload", "transformation": "none", "display_name": "evidence-2_KPT", "download_name": "evidence-2_KPT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Sn/sets/Sn-SG15-ecc33ae61185/evidence/evidence-3_gaussian_recipe.json", "sha256": "b753d53abe08346643e11c257d31f967c02e1fd02a0542c9e5eb5709afea96b3", "size_bytes": 378, "original_sha256": "8ce383f8a57617247018b50ce654f4cd503bb2f8aef4677c6994afb6c19ae96e", "label": "payload", "transformation": "private paths and host identifiers redacted; scientific values retained", "display_name": "evidence-3_gaussian_recipe.json", "download_name": "evidence-3_gaussian_recipe.json", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Sn/sets/Sn-SG15-ecc33ae61185/evidence/evidence-4_RADIAL_INPUT_GATE.json", "sha256": "48763427c6990958144481fa7daf52270eb39e7986e74696886f4ee5c4d2bc41", "size_bytes": 560, "original_sha256": "48763427c6990958144481fa7daf52270eb39e7986e74696886f4ee5c4d2bc41", "label": "payload", "transformation": "none", "display_name": "evidence-4_RADIAL_INPUT_GATE.json", "download_name": "evidence-4_RADIAL_INPUT_GATE.json", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Sn/sets/Sn-SG15-ecc33ae61185/evidence/evidence-5_abacus.out", "sha256": "0e0a4069efb1be8fda25c530ca6d6dafe4f2fcde374b85775324e3770c78db1d", "size_bytes": 3352, "original_sha256": "1c357c37ff164501ef11e241a7ce7fad04141db46d63dcd5c06b5ca6071face7", "label": "payload", "transformation": "private paths and host identifiers redacted; scientific values retained", "display_name": "evidence-5_abacus.out", "download_name": "evidence-5_abacus.out", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Sn/sets/Sn-SG15-ecc33ae61185/evidence/evidence-6_running_scf.log", "sha256": "f23635d84dcd957470a86d5d510b52db798304d9a44065b7cfd2f622a3d3bd57", "size_bytes": 24093, "original_sha256": "f23635d84dcd957470a86d5d510b52db798304d9a44065b7cfd2f622a3d3bd57", "label": "payload", "transformation": "none", "display_name": "evidence-6_running_scf.log", "download_name": "evidence-6_running_scf.log", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Sn/sets/Sn-SG15-ecc33ae61185/evidence/evidence-7_INDEPENDENT_EXPORT_AUDIT.json", "sha256": "abfb6686b93e91d6be2b3abc9f31f89bbb00ed3042692cfeeb7220425bb5eb87", "size_bytes": 1038, "original_sha256": "abfb6686b93e91d6be2b3abc9f31f89bbb00ed3042692cfeeb7220425bb5eb87", "label": "payload", "transformation": "none", "display_name": "evidence-7_INDEPENDENT_EXPORT_AUDIT.json", "download_name": "evidence-7_INDEPENDENT_EXPORT_AUDIT.json", "name_source": "archive_name", "original_names": [] } ], "generation_provenance": { "commit": null, "status": "historical inputs if attached; generation-time provenance is not inferred from filenames" }, "used_by": [] }, { "schema_version": 1, "id": "Sn-producer-4cec7777ab06579a944d", "element": "Sn", "family": "Recovered producer-bound assets", "validation_scope": "Original production STRU and payload SHA-256 association; scientific acceptance and full runtime handoff not reassessed.", "source": { "collection": "Recovered production assets (user-supplied original evidence, 2026-10-12)", "receipts": [ "data/calculations/2d/SnSe/snse-table-gw/results/producer_assets_receipt.json" ] }, "files": [ { "role": "pp", "path": "data/elements/Sn/pseudopotentials/906d1ea74f62e3b3454e9aaccc70d6a295c1fc73bf6fa90a9627c34b1a40c29c.upf", "sha256": "906d1ea74f62e3b3454e9aaccc70d6a295c1fc73bf6fa90a9627c34b1a40c29c", "size_bytes": 280050, "original_sha256": "906d1ea74f62e3b3454e9aaccc70d6a295c1fc73bf6fa90a9627c34b1a40c29c", "label": "../assets/Sn/PP.upf", "original_name": "../assets/Sn/PP.upf", "transformation": "none", "source_declarations": [ "../assets/Sn/PP.upf" ], "display_name": "Sn_Recovered-producer-bound-assets_pp_906d1ea74f62.upf", "download_name": "Sn_Recovered-producer-bound-assets_pp_906d1ea74f62.upf", "name_source": "descriptive_alias", "original_names": [] }, { "role": "nao", "path": "data/elements/Sn/orbitals/fbc28c0832e38a1f4d5848b253e7ec413e2698d47ab187381a8ad85b725df5da.orb", "sha256": "fbc28c0832e38a1f4d5848b253e7ec413e2698d47ab187381a8ad85b725df5da", "size_bytes": 251731, "original_sha256": "fbc28c0832e38a1f4d5848b253e7ec413e2698d47ab187381a8ad85b725df5da", "label": "../assets/Sn/physical.orb", "original_name": "../assets/Sn/physical.orb", "transformation": "none", "source_declarations": [ "../assets/Sn/physical.orb" ], "display_name": "Sn_Recovered-producer-bound-assets_nao_fbc28c0832e3.orb", "download_name": "Sn_Recovered-producer-bound-assets_nao_fbc28c0832e3.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "abf", "path": "data/elements/Sn/auxiliary/2e2118b38c0f7a9e1a590f425f16c2d0ad3dcc33e93e3e6e5577610b1879d2f4.abfs", "sha256": "2e2118b38c0f7a9e1a590f425f16c2d0ad3dcc33e93e3e6e5577610b1879d2f4", "size_bytes": 1471454, "original_sha256": "2e2118b38c0f7a9e1a590f425f16c2d0ad3dcc33e93e3e6e5577610b1879d2f4", "label": "../assets/Sn/auxiliary.abfs", "original_name": "../assets/Sn/auxiliary.abfs", "transformation": "none", "source_declarations": [ "../assets/Sn/auxiliary.abfs" ], "display_name": "Sn_Recovered-producer-bound-assets_abf_2e2118b38c0f.abfs", "download_name": "Sn_Recovered-producer-bound-assets_abf_2e2118b38c0f.abfs", "name_source": "descriptive_alias", "original_names": [] } ], "generation_provenance": { "status": "historical production association verified; generation history not reassessed" }, "used_by": [ "snse-table-gw" ] }, { "schema_version": 1, "id": "Te-Dojo-NC-SR-6a1ccd56018e", "element": "Te", "family": "Dojo-NC-SR", "validation_scope": "repository_paired_candidate; periodic_PBE_head_pending", "notes": "Existing TZDP and SIAB recipe reused. Current PP byte-identical to nc-sr-05 stringent: False. Original generation-time PP hash is not available from the SIAB filename alone. Do not substitute another PP into this pair. 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No new atomic generation or universal material acceptance.", "notes": "Exact local case pairing; PP/physical NAO match prior library set Te_Dojo_NC_SR_existing_ABFS. Full-content SHA256 dedup is delegated to the existing importer. for_aux is auxiliary-only, not a replacement physical orbital. Material shrink/Coulomb/Cs/density/symmetry/PyATB data are not element assets. Compact material reports are historical evidence only; no new scientific gate was run. Latest hollow-edge plot and raw spectrum also retained. 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No material shrink transformation is attached.", "source": { "collection": "2D reusable basis library", "original_manifest_sha256": "4c88dc38422f44437a66d0adcf626a12f6e047df8d97d61462806f178005fdea" }, "files": [ { "role": "pp", "path": "data/elements/Te/pseudopotentials/2cf19817945420add6efda304bd733825527040d389666578e9c40c87e7263e5.upf", "sha256": "2cf19817945420add6efda304bd733825527040d389666578e9c40c87e7263e5", "size_bytes": 115413, "original_sha256": "2cf19817945420add6efda304bd733825527040d389666578e9c40c87e7263e5", "label": "payload", "transformation": "none", "display_name": "Te_SG15_pp_2cf198179454.upf", "download_name": "Te_SG15_pp_2cf198179454.upf", "name_source": "descriptive_alias", "original_names": [] }, { "role": "nao", "path": "data/elements/Te/orbitals/6c82870ebef2f1949ca533ac0a5ae9dbafc0cd2e62ff81ebf9cddaaea28d5520.orb", "sha256": "6c82870ebef2f1949ca533ac0a5ae9dbafc0cd2e62ff81ebf9cddaaea28d5520", "size_bytes": 253256, "original_sha256": "6c82870ebef2f1949ca533ac0a5ae9dbafc0cd2e62ff81ebf9cddaaea28d5520", "label": "payload", "transformation": "none", "dimensions": { "lmax": 3.0, "counts": { "S": 3, "P": 3, "D": 3, "F": 2 }, "basis_dimension": 41 }, "display_name": "Te_SG15_nao_6c82870ebef2.orb", "download_name": "Te_SG15_nao_6c82870ebef2.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "abf", "path": "data/elements/Te/auxiliary/fea03023ae37dde19b001108029c87083aacb301343767aec8073683e77df7d2.abfs", "sha256": "fea03023ae37dde19b001108029c87083aacb301343767aec8073683e77df7d2", "size_bytes": 1502268, "original_sha256": "fea03023ae37dde19b001108029c87083aacb301343767aec8073683e77df7d2", "label": "payload", "transformation": "none", "dimensions": { "lmax": 8.0, "counts": { "S": 11, "P": 8, "D": 10, "F": 8, "G": 8, "H": 6, "I": 6 }, "basis_dimension": 357 }, "display_name": "Te_SG15_abf_fea03023ae37.abfs", "download_name": "Te_SG15_abf_fea03023ae37.abfs", "name_source": "descriptive_alias", "original_names": [] }, { "role": "for_aux", "path": "data/elements/Te/for_aux/bb50f72783389eefd79db6510c74fb487654450f9f5298bd35d1d1b13a8052f5.orb", "sha256": "bb50f72783389eefd79db6510c74fb487654450f9f5298bd35d1d1b13a8052f5", "size_bytes": 287513, "original_sha256": "bb50f72783389eefd79db6510c74fb487654450f9f5298bd35d1d1b13a8052f5", "label": "payload", "transformation": "none", "dimensions": { "lmax": 4.0, "counts": { "S": 3, "P": 3, "D": 3, "F": 2, "G": 1 }, "basis_dimension": 50 }, "display_name": "Te_SG15_for_aux_bb50f7278338.orb", "download_name": "Te_SG15_for_aux_bb50f7278338.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Te/sets/Te-SG15-6c1fe03e1d5a/evidence/evidence-0_INPUT", "sha256": "dae864daae1a79b27d1f0414da44e6e80fa888aa9a741ed56af276ea1a0666b9", "size_bytes": 720, "original_sha256": "dae864daae1a79b27d1f0414da44e6e80fa888aa9a741ed56af276ea1a0666b9", "label": "payload", "transformation": "none", "display_name": "evidence-0_INPUT", "download_name": "evidence-0_INPUT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Te/sets/Te-SG15-6c1fe03e1d5a/evidence/evidence-1_STRU", "sha256": "471f3b401680c5d1d028cb6d8952a1c640efc20c1597ed7bc53371f5074083bf", "size_bytes": 259, "original_sha256": "471f3b401680c5d1d028cb6d8952a1c640efc20c1597ed7bc53371f5074083bf", "label": "payload", "transformation": "none", "display_name": "evidence-1_STRU", "download_name": "evidence-1_STRU", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/Te/sets/Te-SG15-6c1fe03e1d5a/evidence/evidence-2_KPT", "sha256": "91042b39ee493cb5c1bee648adc865a2e5935a29278eb405dc009f994db55ece", "size_bytes": 29, "original_sha256": "91042b39ee493cb5c1bee648adc865a2e5935a29278eb405dc009f994db55ece", "label": "payload", "transformation": "none", "display_name": "evidence-2_KPT", "download_name": "evidence-2_KPT", "name_source": "archive_name", "original_names": [] } ], "generation_provenance": { "commit": null, "status": "historical inputs if attached; generation-time provenance is not inferred from filenames" }, "used_by": [] }, { "schema_version": 1, "id": "Te-producer-0faf76f566580802fc41", "element": "Te", "family": "Recovered producer-bound assets", "validation_scope": "Original STRU and producer-manifest hash association; scientific acceptance and full runtime handoff not reassessed.", "source": { "collection": "Reviewed historical producer assets", "reviewed_spec_sha256": "cbb5b200659835c08856b081cd0c1dc366c3e4cb33b929f46ae16d919b041d25" }, "files": [ { "role": "pp", "path": "data/elements/Te/pseudopotentials/25619aa442ecbc91d34143cc07c0f54a7235492a992ef744a7357f690d09c7a5.upf", "sha256": "25619aa442ecbc91d34143cc07c0f54a7235492a992ef744a7357f690d09c7a5", "size_bytes": 225387, "original_sha256": "25619aa442ecbc91d34143cc07c0f54a7235492a992ef744a7357f690d09c7a5", "label": "../../assets/Te/pp.upf", "original_name": "../assets/Te/pp.upf", "transformation": "none", "source_declarations": [ "../../assets/Te/pp.upf", "../assets/Te/pp.upf" ], "display_name": "Te_Recovered-producer-bound-assets_pp_25619aa442ec.upf", "download_name": "Te_Recovered-producer-bound-assets_pp_25619aa442ec.upf", "name_source": "descriptive_alias", "original_names": [] }, { "role": "nao", "path": "data/elements/Te/orbitals/1811dd6bdb4917a358bae25b9ccbb7d52798a5ccbc4156bf55805556901c8d9d.orb", "sha256": "1811dd6bdb4917a358bae25b9ccbb7d52798a5ccbc4156bf55805556901c8d9d", "size_bytes": 251663, "original_sha256": "1811dd6bdb4917a358bae25b9ccbb7d52798a5ccbc4156bf55805556901c8d9d", "label": "../../assets/Te/physical.orb", "original_name": "../assets/Te/physical.orb", "transformation": "none", "source_declarations": [ "../../assets/Te/physical.orb", "../assets/Te/physical.orb" ], "display_name": "Te_Recovered-producer-bound-assets_nao_1811dd6bdb49.orb", "download_name": "Te_Recovered-producer-bound-assets_nao_1811dd6bdb49.orb", "name_source": "descriptive_alias", "original_names": [] }, { "role": "abf", "path": "data/elements/Te/auxiliary/76104079ff2cc00437b445b4db7438a7378307abd3c9c600f59385dbff8457a5.abfs", "sha256": "76104079ff2cc00437b445b4db7438a7378307abd3c9c600f59385dbff8457a5", "size_bytes": 1366910, "original_sha256": "76104079ff2cc00437b445b4db7438a7378307abd3c9c600f59385dbff8457a5", "label": "../assets/Te/auxiliary.abfs", "original_name": "../assets/Te/auxiliary.abfs", "transformation": "none", "source_declarations": [ "../assets/Te/auxiliary.abfs" ], "display_name": "Te_Recovered-producer-bound-assets_abf_76104079ff2c.abfs", "download_name": "Te_Recovered-producer-bound-assets_abf_76104079ff2c.abfs", "name_source": "descriptive_alias", "original_names": [] } ], "generation_provenance": { "status": "historical producer association verified; 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generation history not reassessed" } }, { "schema_version": 1, "id": "Ti-Dojo-NC-SR-ca1f36a7957f", "element": "Ti", "family": "Dojo-NC-SR", "validation_scope": "Atomic PP/NAO/for_aux/ABFS generation and file-integrity pass; material PBE, Coulomb, EXX and GW pending.", "notes": "Matched repository Dojo-NC-SR PP and TZDP10 physical NAO. 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Current PP byte-identical to nc-sr-05 stringent: False. Original generation-time PP hash is not available from the SIAB filename alone. Do not substitute another PP into this pair. 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scientific values retained", "display_name": "evidence-0_SIAB_INPUT", "download_name": "evidence-0_SIAB_INPUT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/W/sets/W-SG15-c576d60ca18b/evidence/evidence-1_INPUT", "sha256": "e4b87962034758ed00a4c20113abcd5462ed73fb7e46f8ea95a00035645c1f05", "size_bytes": 1123, "original_sha256": "e4b87962034758ed00a4c20113abcd5462ed73fb7e46f8ea95a00035645c1f05", "label": "payload", "transformation": "none", "display_name": "evidence-1_INPUT", "download_name": "evidence-1_INPUT", "name_source": "archive_name", "original_names": [] }, { "role": "generation_evidence", "path": "data/elements/W/sets/W-SG15-c576d60ca18b/evidence/evidence-2_ORBITAL_RESULTS.txt", "sha256": "d5512aa7c11181842dcf6c1fa1e0fd68ec4f70cc2f5241b3b6650bf10d1b1750", "size_bytes": 11775, "original_sha256": "d5512aa7c11181842dcf6c1fa1e0fd68ec4f70cc2f5241b3b6650bf10d1b1750", "label": "payload", "transformation": "none", "display_name": "evidence-2_ORBITAL_RESULTS.txt", "download_name": "evidence-2_ORBITAL_RESULTS.txt", "name_source": "archive_name", "original_names": [] } ], "generation_provenance": { "commit": null, "status": "historical inputs if attached; 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not inferred from production usage" }, "used_by": [ "wse2-table-gw" ] }, { "schema_version": 1, "id": "W-producer-47c306ca61924b1a7b19", "element": "W", "family": "Recovered producer-bound assets", "validation_scope": "Original STRU and producer-manifest hash association; scientific acceptance and full runtime handoff not reassessed.", "source": { "collection": "Reviewed historical producer assets", "reviewed_spec_sha256": "cbb5b200659835c08856b081cd0c1dc366c3e4cb33b929f46ae16d919b041d25" }, "files": [ { "role": "pp", "path": "data/elements/W/pseudopotentials/d55564c7fbacdc7f787e8dcbc009596c462ffb66648623b006f6741fe16a29d1.upf", "sha256": "d55564c7fbacdc7f787e8dcbc009596c462ffb66648623b006f6741fe16a29d1", "size_bytes": 127004, "original_sha256": "d55564c7fbacdc7f787e8dcbc009596c462ffb66648623b006f6741fe16a29d1", "label": "W-GTH-PBE-q14-cp2k-default-grid.upf", "original_name": "W-GTH-PBE-q14-cp2k-default-grid.upf", "transformation": "none", "source_declarations": [ "W-GTH-PBE-q14-cp2k-default-grid.upf" ], "display_name": "W-GTH-PBE-q14-cp2k-default-grid.upf", "download_name": "W-GTH-PBE-q14-cp2k-default-grid.upf", "name_source": "recorded", "original_names": [ "W-GTH-PBE-q14-cp2k-default-grid.upf" ] }, { "role": "nao", "path": "data/elements/W/orbitals/ffea5e804a889fe75dc95b1d1431b1f25a3ebddffb81ed9f63d4c921c1050825.orb", "sha256": "ffea5e804a889fe75dc95b1d1431b1f25a3ebddffb81ed9f63d4c921c1050825", "size_bytes": 342838, "original_sha256": "ffea5e804a889fe75dc95b1d1431b1f25a3ebddffb81ed9f63d4c921c1050825", "label": "W_gga_10au_100Ry_6s3p3d2f.orb", "original_name": "W_gga_10au_100Ry_6s3p3d2f.orb", "transformation": "none", "source_declarations": [ "W_gga_10au_100Ry_6s3p3d2f.orb" ], "display_name": "W_gga_10au_100Ry_6s3p3d2f.orb", "download_name": "W_gga_10au_100Ry_6s3p3d2f.orb", "name_source": "recorded", "original_names": [ "W_gga_10au_100Ry_6s3p3d2f.orb" ] }, { "role": "abf", "path": "data/elements/W/auxiliary/bfa1a46ace6624387fcb5a225199f965b85e3688970902d86a2ceffd8c983f52.abfs", "sha256": "bfa1a46ace6624387fcb5a225199f965b85e3688970902d86a2ceffd8c983f52", "size_bytes": 2664329, "original_sha256": "bfa1a46ace6624387fcb5a225199f965b85e3688970902d86a2ceffd8c983f52", "label": "assets/W_6s3p3d2f1g_1e-6_naux665_control.abfs", "original_name": "assets/W_6s3p3d2f1g_1e-6_naux665_control.abfs", "transformation": "none", "source_declarations": [ "assets/W_6s3p3d2f1g_1e-6_naux665_control.abfs" ], "display_name": "W_6s3p3d2f1g_1e-6.abfs", "download_name": "W_6s3p3d2f1g_1e-6.abfs", "name_source": "recorded", "original_names": [ "W_6s3p3d2f1g_1e-6.abfs" ] } ], "generation_provenance": { "status": "historical producer association verified; generation history not reassessed" } }, { "schema_version": 1, "id": "Zn-ks-backup-gw-264a08e95623", "element": "Zn", "family": "KS HPC backup production basis (SG15/ONCV PP + NAO + PCA ABF)", "validation_scope": "Used by zno-abacus-gw-sg15; see case-specific gates.", "notes": "Basis files archived from the producer's run directory; content-addressed.", "source": { "collection": "KS HPC GW backup (compute_backup_review_20260514_ks_iopcas_ghj)", "case_id": "zno-abacus-gw-sg15" }, "files": [ { "role": "pp", "path": "data/elements/Zn/pseudopotentials/cb86317885a005368bc104cd1ad62113a5f3c9cd3fb791fc9b9902a7fd71cbb0.upf", "sha256": "cb86317885a005368bc104cd1ad62113a5f3c9cd3fb791fc9b9902a7fd71cbb0", "size_bytes": 115337, "original_sha256": "cb86317885a005368bc104cd1ad62113a5f3c9cd3fb791fc9b9902a7fd71cbb0", "label": "Zn_ONCV_PBE-1.0.upf", "transformation": "none", "display_name": "Zn_ONCV_PBE-1.0.upf", "download_name": "Zn_ONCV_PBE-1.0.upf", "name_source": "recorded", "original_names": [ "Zn_ONCV_PBE-1.0.upf" ] }, { "role": "nao", "path": "data/elements/Zn/orbitals/d4eb1961983aa6a3947e1a6b1e9df1dfc657f97fda7a3795ad3aba6ea177a417.orb", "sha256": "d4eb1961983aa6a3947e1a6b1e9df1dfc657f97fda7a3795ad3aba6ea177a417", "size_bytes": 320533, "original_sha256": "d4eb1961983aa6a3947e1a6b1e9df1dfc657f97fda7a3795ad3aba6ea177a417", "label": "Zn_gga_10au_100Ry_6s3p3d2f.orb", "transformation": "none", "display_name": "Zn_gga_10au_100Ry_6s3p3d2f.orb", "download_name": "Zn_gga_10au_100Ry_6s3p3d2f.orb", "name_source": "recorded", "original_names": [ "Zn_gga_10au_100Ry_6s3p3d2f.orb" ] }, { "role": "abf", "path": "data/elements/Zn/auxiliary/e85a10826002ae3f902ba5f7344a68a6abf1ea42c47f4b69712d21c9c29a73e2.abfs", "sha256": "e85a10826002ae3f902ba5f7344a68a6abf1ea42c47f4b69712d21c9c29a73e2", "size_bytes": 2057998, "original_sha256": "e85a10826002ae3f902ba5f7344a68a6abf1ea42c47f4b69712d21c9c29a73e2", "label": "Zn_6s3p3d2f1g_pca1e-6.abfs", "transformation": "none", "display_name": "Zn_6s3p3d2f1g_pca1e-6.abfs", "download_name": "Zn_6s3p3d2f1g_pca1e-6.abfs", "name_source": "recorded", "original_names": [ "Zn_6s3p3d2f1g_pca1e-6.abfs" ] } ], "used_by": [] } ], "calculations": [ { "schema_version": 1, "id": "cuinp2se6-table-gw", "dimension": "2d", "material": "CuInP2Se6", "formula": "CuInP2Se6", "species": [ { "element": "Cu", "set_id": "Cu-producer-175ba275f4bf9025866e", "missing_roles": [], "asset_aliases": { "pp": "../assets/Cu/pp.upf", "nao": "../assets/Cu/physical.orb", "abf": "../assets/Cu/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" }, { "element": "In", "set_id": "In-producer-30797a82c39e68265b35", "missing_roles": [], "asset_aliases": { "pp": "../assets/In/pp.upf", "nao": "../assets/In/physical.orb", "abf": "../assets/In/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" }, { "element": "P", "set_id": "P-producer-a78b12ec5bc708e4dc50", "missing_roles": [], "asset_aliases": { "pp": "../assets/P/pp.upf", "nao": "../assets/P/physical.orb", "abf": "../assets/P/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" }, { "element": "Se", "set_id": "Se-producer-b4a24ceb4139fbf7b600", "missing_roles": [], "asset_aliases": { "pp": "../assets/Se/pp.upf", "nao": "../assets/Se/physical.orb", "abf": "../assets/Se/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" } ], "basis_candidates": [ { "element": "Cu", "set_id": "Cu-Dojo-NC-SR-02a16f01f27e", "scope": "contextual atomic-generation candidate; exact GW binding pending" }, { "element": "In", "set_id": "In-Dojo-NC-SR-42d20f9dfceb", "scope": "contextual atomic-generation candidate; exact GW binding pending" }, { "element": "P", "set_id": "P-Dojo-NC-SR-c5d36e93d8c7", "scope": "contextual atomic-generation candidate; exact GW binding pending" }, { "element": "Se", "set_id": "Se-Dojo-NC-SR-7c3a95ba989c", "scope": "contextual matched PBE candidate; exact GW binding pending" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" } }, "summary": { "observable": "Archived GW path gap", "value": 1.79705, "unit": "eV", "notes": "low-energy path diagnostic", "gates": [] }, "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/2d/CuInP2Se6/cuinp2se6-table-gw/inputs/recovered/b67557d8edee/librpa.in", "sha256": "d437369529693c3397dbb23e38f1d784a561426f4ebcbf984303286961178edb", "size_bytes": 839, "original_sha256": "d437369529693c3397dbb23e38f1d784a561426f4ebcbf984303286961178edb", "label": "EXX / librpa.in (partial stage b67557d8edee)", "original_name": "librpa.in", "transformation": "none", "original_size_bytes": 839, "stage_id": "b67557d8edee", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/CuInP2Se6/cuinp2se6-table-gw/inputs/recovered/359e4f55757d/librpa.in", "sha256": "64b3b5c1543c00223ee93f5d6b619c7fc5798d4183d33ee02dbc5f20503e8d6d", "size_bytes": 1504, "original_sha256": "64b3b5c1543c00223ee93f5d6b619c7fc5798d4183d33ee02dbc5f20503e8d6d", "label": "GW / librpa.in (partial stage 359e4f55757d)", "original_name": "librpa.in", "transformation": "none", "original_size_bytes": 1504, "stage_id": "359e4f55757d", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/CuInP2Se6/cuinp2se6-table-gw/inputs/recovered/e92fd23422c1/librpa.in", "sha256": "64b3b5c1543c00223ee93f5d6b619c7fc5798d4183d33ee02dbc5f20503e8d6d", "size_bytes": 1504, "original_sha256": "64b3b5c1543c00223ee93f5d6b619c7fc5798d4183d33ee02dbc5f20503e8d6d", "label": "GW / librpa.in (partial stage e92fd23422c1)", "original_name": "librpa.in", "transformation": "none", "original_size_bytes": 1504, "stage_id": "e92fd23422c1", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/CuInP2Se6/cuinp2se6-table-gw/inputs/recovered/0bfc422bd721/KPT", "sha256": "ee2d95762aa855c362f3cbb73888a3a835903723454ba596deae859807113355", "size_bytes": 231, "original_sha256": "ee2d95762aa855c362f3cbb73888a3a835903723454ba596deae859807113355", "label": "NSCF / KPT (partial stage 0bfc422bd721)", "original_name": "KPT", "transformation": "none", "original_size_bytes": 231, "stage_id": "0bfc422bd721", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/CuInP2Se6/cuinp2se6-table-gw/inputs/recovered/0bfc422bd721/band_kpath_info", "sha256": "f98964b89d8927603dc095dbcfd664411b20be306071a794f8b649a90acb3230", "size_bytes": 6680, "original_sha256": "f98964b89d8927603dc095dbcfd664411b20be306071a794f8b649a90acb3230", "label": "NSCF / band_kpath_info (partial stage 0bfc422bd721)", "original_name": "band_kpath_info", "transformation": "none", "original_size_bytes": 6680, "stage_id": "0bfc422bd721", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/CuInP2Se6/cuinp2se6-table-gw/inputs/recovered/0bfc422bd721/STRU", "sha256": "4dbec3a1bac3e40970e68c8cf79b6dbeb006d8acedbfab1029be564e53ba3246", "size_bytes": 1316, "original_sha256": "4dbec3a1bac3e40970e68c8cf79b6dbeb006d8acedbfab1029be564e53ba3246", "label": "NSCF / STRU (partial stage 0bfc422bd721)", "original_name": "STRU", "transformation": "none", "original_size_bytes": 1316, "stage_id": "0bfc422bd721", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/CuInP2Se6/cuinp2se6-table-gw/inputs/recovered/0bfc422bd721/INPUT", "sha256": "7e02f22a86f1f4ab0e3693122ef37176e8451210dc31e8f6b1176685bf2d8c65", "size_bytes": 1832, "original_sha256": "7e02f22a86f1f4ab0e3693122ef37176e8451210dc31e8f6b1176685bf2d8c65", "label": "NSCF / INPUT (partial stage 0bfc422bd721)", "original_name": "INPUT", "transformation": "none", "original_size_bytes": 1832, "stage_id": "0bfc422bd721", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. 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"data/calculations/2d/GaTe/gate-table-gw/results/EXX_bands.dat", "data/calculations/2d/GaTe/gate-table-gw/results/band_window_and_provenance.json" ], "source_sidecar_key": "methods.EXX.path_gap_ev" } ], "paper_values": { "schema_version": 1, "source": { "title": "Vacuum-height-independent G0W0 calculations for two-dimensional materials using two-dimensional Ewald summation", "document_sha256": "c443b1b9b0f3a766069ab03c8dad67fdbb81f8f2d15cf1711d2ae086db2a0fb1", "pdf_page": 12, "table": "I" }, "evidence": "data/calculations/2d/GaTe/gate-table-gw/results/paper_reported_values.json", "values": { "DFT": { "value": 1.42112, "unit": "eV", "precision": 5, "column": "Eg(PBE) / ABACUS", "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：K–Γ interior → M；论文明确rejected diagnostic：完整空态谱含nonfinite/collapsed branches，有限低能gap仅保留追溯。 有限主表值不自动升级归档path、完整空态谱或当前record.status。" }, "GW": { "value": 2.66233, "unit": "eV", "precision": 5, "column": "Eg(G0W0) / ABACUS+LibRPA", "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：K–Γ interior → M；论文明确rejected diagnostic：完整空态谱含nonfinite/collapsed branches，有限低能gap仅保留追溯。 有限主表值不自动升级归档path、完整空态谱或当前record.status。" } }, "notes": "论文Table I没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.abacus.identity: full immutable commit or executable SHA-256 is required", "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "gete-table-gw", "dimension": "2d", "material": "GeTe", "formula": "GeTe", "species": [ { "element": "Ge", "set_id": "Ge-producer-dcdf905c08c4860733f3", "missing_roles": [], "asset_aliases": { "pp": "../assets/Ge/Ge.upf", "nao": "../assets/Ge/Ge_gga_10au_150Ry_6s6p3d2f.orb", "abf": "../assets/Ge/Ge_stringent_plusg_pca1e-4.abfs" }, "binding_scope": "Original production STRU plus payload SHA-256 association; not a full immutable runtime seal." }, { "element": "Te", "set_id": "Te-producer-4955a4a8e12c1ad36d71", "missing_roles": [], "asset_aliases": { "pp": "../assets/Te/Te.upf", "nao": "../assets/Te/Te_gga_10au_150Ry_6s6p3d2f.orb", "abf": "../assets/Te/Te_stringent_plusg_pca1e-4.abfs" }, "binding_scope": "Original production STRU plus payload SHA-256 association; not a full immutable runtime seal." } ], "basis_candidates": [ { "element": "Ge", "set_id": "Ge-Dojo-NC-SR-d7e00de0eca1", "scope": "contextual historical producer pair; exact calculation binding pending" }, { "element": "Te", "set_id": "Te-Dojo-NC-SR-d80b74a2c848", "scope": "contextual historical producer pair; exact calculation binding pending" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" } }, "summary": { "observable": "Archived GW path gap", "value": 1.3807, "unit": "eV", "notes": "provisional path diagnostic. EXX archive has 46 occupied states, while the GTH KS/GW bundle has 30; curves are retained for provenance but are not a matched three-method benchmark.", "gates": [] }, "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/2d/GeTe/gete-table-gw/inputs/recovered/scf/INPUT", "sha256": "b3f86030a594bd7641e27b3cb29dc067605cc474740bb27809b76320c1fcced5", "size_bytes": 1940, "original_sha256": "b3f86030a594bd7641e27b3cb29dc067605cc474740bb27809b76320c1fcced5", "label": "scf / INPUT", "original_name": "INPUT", "transformation": "none", "original_size_bytes": 1940, "stage_id": "scf", "evidence_scope": "Recovered production controls from the original run directory; byte-preserved. 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scientific values retained" }, { "role": "results", "path": "data/calculations/2d/GeTe/gete-table-gw/results/paper_reported_values.json", "sha256": "31ab49e09f4e8d18a1874fb661a085d44dac2eecf7576fd81aa66a606e002695", "size_bytes": 2401, "label": "Paper-reported Table I values (DFT / GW)" }, { "role": "results", "path": "data/calculations/2d/GeTe/gete-table-gw/results/producer_assets_receipt.json", "sha256": "e0203e739ca35a704e76973b7879d44dfc3289ab1e7b058c837be8af37b843a6", "size_bytes": 4073, "original_sha256": "e0203e739ca35a704e76973b7879d44dfc3289ab1e7b058c837be8af37b843a6", "label": "producer_assets_receipt.json", "original_name": "producer_assets_receipt.json", "transformation": "none" } ], "logs": [], "figures": [ { "role": "figures", "path": "data/calculations/2d/GeTe/gete-table-gw/figures/gete_ks.png", "sha256": "1884dc2e20230502d3598fd77bdb812c7c413167152854f18ea0b52cabe13f61", "size_bytes": 295320, "original_sha256": "1884dc2e20230502d3598fd77bdb812c7c413167152854f18ea0b52cabe13f61", "label": "gete_ks.png", "transformation": "none", "source_paths": [ "data/calculations/2d/GeTe/gete-table-gw/results/KS_bands.dat", "data/calculations/2d/GeTe/gete-table-gw/results/band_window_and_provenance.json" ], "method": "KS" }, { "role": "figures", "path": "data/calculations/2d/GeTe/gete-table-gw/figures/gete_ks.pdf", "sha256": "96615de781656f15a2caf6ed2941a1c065e2c7bc3a6937ff6d96e9091f972446", "size_bytes": 59122, "original_sha256": "96615de781656f15a2caf6ed2941a1c065e2c7bc3a6937ff6d96e9091f972446", "label": "gete_ks.pdf", "transformation": "none", "source_paths": [ "data/calculations/2d/GeTe/gete-table-gw/results/KS_bands.dat", "data/calculations/2d/GeTe/gete-table-gw/results/band_window_and_provenance.json" ], "method": "KS" }, { "role": "figures", "path": "data/calculations/2d/GeTe/gete-table-gw/figures/gete_exx.png", "sha256": "7d646116f74921ec8928a2ef4cc76fe401eb4c0b8af6116118a1aaf6f98b7c55", "size_bytes": 387201, "original_sha256": "7d646116f74921ec8928a2ef4cc76fe401eb4c0b8af6116118a1aaf6f98b7c55", "label": "gete_exx.png", "transformation": "none", "source_paths": [ "data/calculations/2d/GeTe/gete-table-gw/results/EXX_bands.dat", "data/calculations/2d/GeTe/gete-table-gw/results/band_window_and_provenance.json" ], "method": "EXX", "scientific_status": "archived_diagnostic", "notes": "Archived diagnostic figure of anomalous original raw bands; not a newly accepted result" }, { "role": "figures", "path": "data/calculations/2d/GeTe/gete-table-gw/figures/gete_exx.pdf", "sha256": "1c96807a6387b3f6f52f9478b31420596f80a4a2970c1cefbbc2597d60fbfa0d", "size_bytes": 60011, "original_sha256": "1c96807a6387b3f6f52f9478b31420596f80a4a2970c1cefbbc2597d60fbfa0d", "label": "gete_exx.pdf", "transformation": "none", "source_paths": [ "data/calculations/2d/GeTe/gete-table-gw/results/EXX_bands.dat", "data/calculations/2d/GeTe/gete-table-gw/results/band_window_and_provenance.json" ], "method": "EXX", "scientific_status": "archived_diagnostic", "notes": "Archived diagnostic figure of anomalous original raw bands; not a newly accepted result" }, { "role": "figures", "path": "data/calculations/2d/GeTe/gete-table-gw/figures/gete_gw.png", "sha256": "9e0e11c9d1169067250747997a2f2830080c822ca8764bf320292fda1235deca", "size_bytes": 338193, "original_sha256": "9e0e11c9d1169067250747997a2f2830080c822ca8764bf320292fda1235deca", "label": "gete_gw.png", "transformation": "none", "source_paths": [ "data/calculations/2d/GeTe/gete-table-gw/results/GW_bands.dat", "data/calculations/2d/GeTe/gete-table-gw/results/band_window_and_provenance.json" ], "method": "GW" }, { "role": "figures", "path": "data/calculations/2d/GeTe/gete-table-gw/figures/gete_gw.pdf", "sha256": "604992e937fb2913e3a947674431fa425538fd944b87d6d3f97573c9b303e2ac", "size_bytes": 61467, "original_sha256": "604992e937fb2913e3a947674431fa425538fd944b87d6d3f97573c9b303e2ac", "label": "gete_gw.pdf", "transformation": "none", "source_paths": [ "data/calculations/2d/GeTe/gete-table-gw/results/GW_bands.dat", "data/calculations/2d/GeTe/gete-table-gw/results/band_window_and_provenance.json" ], "method": "GW" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "7be61985b572ba5de9c3d5aedc43976ac3346e5906b5780db211a4df33f42542", "evidence": "data/calculations/2d/GeTe/gete-table-gw/inputs/recovered/scf/STRU" }, "recommendation": null, "missing": [ "Full per-case ABACUS/LibRPA commits pending source-case audit" ], "source": { "collection": "2D manuscript band catalog", "original_sidecar_sha256": "03790f21352f56fb8d3f2eb5e89b750837f7973c0cecda24693b4666e9e19769", "producer_assets_receipt": "data/calculations/2d/GeTe/gete-table-gw/results/producer_assets_receipt.json" }, "scientific_scope": { "original_status": "provisional path diagnostic", "occupation_counts_match": false, "warning": "EXX archive has 46 occupied states, while the GTH KS/GW bundle has 30; curves are retained for provenance but are not a matched three-method benchmark.", "methods_are_separate_producers": true }, "properties": [ { "key": "summary_value", "category": "electronic", "label": "Archived GW path gap", "method": "GW path", "value": 1.3807, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/2d/GeTe/gete-table-gw/results/GW_bands.dat" ], "source_summary_key": "value" }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Sampled path gap", "method": "PBE", "value": 1.0307179096999999, "unit": "eV", "status": "reported", "definition": "Sampled path CBM minus VBM of the hash-verified archived DAT converted from NPZ; original NPZ identity retained but conversion not independently verified; not a full-Brillouin-zone fundamental gap", "evidence": [ "data/calculations/2d/GeTe/gete-table-gw/results/KS_bands.dat", "data/calculations/2d/GeTe/gete-table-gw/results/band_window_and_provenance.json" ], "source_sidecar_key": "methods.KS.path_gap_ev" }, { "key": "restricted_raw_band_frontier_path_gap", "category": "electronic", "label": "Restricted EXX raw-band frontier path gap", "method": "EXX", "value": -1002817.14856, "unit": "eV", "status": "provisional", "definition": "Restricted raw-band frontier path gap: full raw path CBM − VBM of the archived EXX spectrum; pathological negative value retained for traceability, not an accepted gap", "scope": "Sampled Γ–X–S–Y–Γ path; provisional pathological diagnostic, not an accepted gap.", "evidence": [ "data/calculations/2d/GeTe/gete-table-gw/results/EXX_bands.dat" ] } ], "method_diagnostics": [ { "method": "EXX", "status": "rejected", "kind": "archived_raw_band_anomaly", "occupied_states": 46, "raw_band_count": 212, "npoints": 201, "nonfinite_entries": 0, "full_raw_path_gap_ev": -1002817.14856, "selected_window_path_gap_ev": -153.68881, "sidecar_path_gap_ev": -70.88803, "sidecar_selected_window_matches": false, "frozen_window_path_gap_ev": -153.68881, "evidence": [ "data/calculations/2d/GeTe/gete-table-gw/results/EXX_bands.dat", "data/calculations/2d/GeTe/gete-table-gw/results/band_window_and_provenance.json" ], "message": "Full raw and frozen-window anomalies retained separately; not an accepted gap. A smaller window is not a numerical repair; archive completeness remains blocked. Archived sidecar path value differs from the independently recomputed frozen window; both are retained as diagnostics." } ], "paper_values": { "schema_version": 1, "source": { "title": "Vacuum-height-independent G0W0 calculations for two-dimensional materials using two-dimensional Ewald summation", "document_sha256": "c443b1b9b0f3a766069ab03c8dad67fdbb81f8f2d15cf1711d2ae086db2a0fb1", "pdf_page": 12, "table": "I" }, "evidence": "data/calculations/2d/GeTe/gete-table-gw/results/paper_reported_values.json", "values": { "DFT": { "value": 0.86874, "unit": "eV", "precision": 5, "column": "Eg(PBE) / ABACUS", "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：Γ–X–S–Y–Γ；provisional/path诊断，不升级为accepted benchmark。 有限主表值不自动升级归档path、完整空态谱或当前record.status。" }, "GW": { "value": 1.3807, "unit": "eV", "precision": 5, "column": "Eg(G0W0) / ABACUS+LibRPA", "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：Γ–X–S–Y–Γ；provisional/path诊断，不升级为accepted benchmark。 有限主表值不自动升级归档path、完整空态谱或当前record.status。" } }, "notes": "论文Table I没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.abacus.identity: full immutable commit or executable SHA-256 is required", "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "in2se3-table-gw", "dimension": "2d", "material": "In2Se3", "formula": "In2Se3", "species": [ { "element": "In", "set_id": "In-producer-be4aeecb20718e6a297b", "missing_roles": [], "asset_aliases": { "pp": "../../producer/assets/In/pp.upf", "nao": "../../producer/assets/In/physical.orb", "abf": "../assets/In/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" }, { "element": "Se", "set_id": "Se-producer-2bee458929b6f726dc39", "missing_roles": [], "asset_aliases": { "pp": "../../producer/assets/Se/pp.upf", "nao": "../../producer/assets/Se/physical.orb", "abf": "../assets/Se/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" } ], "basis_candidates": [ { "element": "In", "set_id": "In-Dojo-NC-SR-42d20f9dfceb", "scope": "contextual atomic-generation candidate; exact GW binding pending" }, { "element": "Se", "set_id": "Se-Dojo-NC-SR-7c3a95ba989c", "scope": "contextual matched PBE candidate; exact GW binding pending" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" } }, "summary": { "observable": "Archived GW path gap", "value": 1.50302, "unit": "eV", "notes": "low-energy path diagnostic", "gates": [] }, "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/2d/In2Se3/in2se3-table-gw/inputs/recovered/766af52fa2f7/band_kpath_info", "sha256": "9a4dc931e4c26247bee82c7c97eb91e89a1c688647cbaa6eb285015cf17fe856", "size_bytes": 22025, "original_sha256": "9a4dc931e4c26247bee82c7c97eb91e89a1c688647cbaa6eb285015cf17fe856", "label": "Path export / band_kpath_info (partial stage 766af52fa2f7)", "original_name": "band_kpath_info", "transformation": "none", "original_size_bytes": 22025, "stage_id": "766af52fa2f7", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. 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"methods_are_separate_producers": false }, "properties": [ { "key": "summary_value", "category": "electronic", "label": "Archived GW path gap", "method": "GW path", "value": 1.50302, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/2d/In2Se3/in2se3-table-gw/results/GW_bands.dat" ], "source_summary_key": "value" }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Sampled path gap", "method": "PBE", "value": 0.7969399999999998, "unit": "eV", "status": "reported", "definition": "Sampled path CBM minus VBM from finite original bands with sidecar occupied-state boundary; not a full-Brillouin-zone fundamental gap", "evidence": [ "data/calculations/2d/In2Se3/in2se3-table-gw/results/KS_bands.dat", "data/calculations/2d/In2Se3/in2se3-table-gw/results/band_window_and_provenance.json" ], "source_sidecar_key": "methods.KS.path_gap_ev" }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Sampled path gap", "method": "EXX", "value": 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G0W0@PBE；报告路径：Γ–M interior → Γ；有限主表值不自动升级归档path、完整空态谱或当前record.status。" }, "GW": { "value": 1.50302, "unit": "eV", "precision": 5, "column": "Eg(G0W0) / ABACUS+LibRPA", "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：Γ–M interior → Γ；有限主表值不自动升级归档path、完整空态谱或当前record.status。" } }, "notes": "论文Table I没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.abacus.identity: full immutable commit or executable SHA-256 is required", "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "inse-table-gw", "dimension": "2d", "material": "InSe", "formula": "InSe", "species": [ { "element": "In", "set_id": "In-producer-ce679d10d184bcf47886", "missing_roles": [], "asset_aliases": { "pp": "../../producer/assets/In/pp.upf", "nao": "../../producer/assets/In/physical.orb", "abf": "../assets/In/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" }, { "element": "Se", "set_id": "Se-producer-1e9b35f947cef86434d6", "missing_roles": [], "asset_aliases": { "pp": "../../producer/assets/Se/pp.upf", "nao": "../../producer/assets/Se/physical.orb", "abf": "../assets/Se/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" } ], "basis_candidates": [ { "element": "In", "set_id": "In-Dojo-NC-SR-42d20f9dfceb", "scope": "contextual atomic-generation candidate; exact GW binding pending" }, { "element": "Se", "set_id": "Se-Dojo-NC-SR-7c3a95ba989c", "scope": "contextual matched PBE candidate; exact GW binding pending" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": null, "abbreviated_commit": null, "evidence": 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}, { "evidence_scope": "Hash-matched production input from the original paper GW directory.", "label": "GW / geometry.in (verified production stage 34d26c328820)", "original_name": "geometry.in", "original_sha256": "b3f7d047d40f3e3cd0b77e85a00180c18fa8d337c7b216b060b093679e7b734d", "original_size_bytes": 330, "path": "data/calculations/2d/MoSe2/mose2-table-gw/inputs/recovered/34d26c328820/geometry.in", "role": "inputs", "sha256": "b3f7d047d40f3e3cd0b77e85a00180c18fa8d337c7b216b060b093679e7b734d", "size_bytes": 330, "stage_id": "34d26c328820", "transformation": "none" }, { "evidence_scope": "Hash-matched production input from the original paper GW directory.", "label": "GW / librpa.in (verified production stage 34d26c328820)", "original_name": "librpa.in", "original_sha256": "2148032e044c7a5b169900976ff6cb690a888f0a4bdde9eb32e904e1667c4531", "original_size_bytes": 197, "path": "data/calculations/2d/MoSe2/mose2-table-gw/inputs/recovered/34d26c328820/librpa.in", "role": "inputs", "sha256": "2148032e044c7a5b169900976ff6cb690a888f0a4bdde9eb32e904e1667c4531", "size_bytes": 197, "stage_id": "34d26c328820", "transformation": "none" } ], "logs": [ { "label": "ABACUS production log", "original_name": "abacus.828005.out", "original_sha256": "4781822bd4b2285d5f1555787cd04b5f45b234e5495f193bf486000cc90a4dff", "path": "data/calculations/2d/MoSe2/mose2-table-gw/logs/abacus.828005.out", "role": "logs", "scientific_role": "abacus_completion_log", "sha256": "4781822bd4b2285d5f1555787cd04b5f45b234e5495f193bf486000cc90a4dff", "size_bytes": 6204, "transformation": "private paths and node identifiers redacted; scientific settings and completion retained" }, { "label": "LibRPA G0W0 band log", "original_name": "LibRPA.828137.out", "original_sha256": "b89b35d8acc2e6e1429b0999556a434de51a4534216b3a61b21852eb1abba3fb", "path": "data/calculations/2d/MoSe2/mose2-table-gw/logs/LibRPA.828137.out", "role": "logs", "scientific_role": "gw_completion_log", "sha256": "48872790ea6c58d7cf2bbc4e00f0041464bdad4e7120e50559a2cd548d798235", "size_bytes": 5219283, "transformation": "private paths and node identifiers redacted; scientific settings and completion retained" } ], "results": [ { "label": "mose2_KS.dat", "original_sha256": "25d324e96fc91663898860e9848a46956b93ea0817a82e33f983da6eebdde5d0", "path": "data/calculations/2d/MoSe2/mose2-table-gw/results/KS_bands.dat", "role": "results", "sha256": "25d324e96fc91663898860e9848a46956b93ea0817a82e33f983da6eebdde5d0", "size_bytes": 325611, "transformation": "none" }, { "label": "mose2_EXX.dat", "original_sha256": "7f392253df469cc51bdfebafcfecc12730c3a7ad45685567de52a011f15bb83b", "path": "data/calculations/2d/MoSe2/mose2-table-gw/results/EXX_bands.dat", "role": "results", "sha256": "7f392253df469cc51bdfebafcfecc12730c3a7ad45685567de52a011f15bb83b", "size_bytes": 325611, "transformation": "none" }, { "label": "mose2_GW.dat", "original_sha256": "2508e332a2a64dfa14f2afa24adcdf9d21be4f2cd48ce3807afaa305c53f3d1e", "path": "data/calculations/2d/MoSe2/mose2-table-gw/results/GW_bands.dat", "role": "results", "sha256": "2508e332a2a64dfa14f2afa24adcdf9d21be4f2cd48ce3807afaa305c53f3d1e", "size_bytes": 325611, "transformation": "none" }, { "label": "mose2.json", "original_sha256": "5be261f67906145964ae1e92faed7efb780798c3954eb843adc8227872e7ca31", "path": "data/calculations/2d/MoSe2/mose2-table-gw/results/band_window_and_provenance.json", "role": "results", "sha256": "4717a93618bebf1535d342dee92a211f59bb3c97a36314954c895de74d2e342b", "size_bytes": 59960, "transformation": "private paths and host identifiers redacted; scientific values retained" }, { "label": "Paper-reported Table I values (DFT / GW)", "path": "data/calculations/2d/MoSe2/mose2-table-gw/results/paper_reported_values.json", "role": "results", "sha256": "4b2b40b03c10f12129fcbd7be953c8fbfe7ea10f79a14440785e1c34baaf749f", "size_bytes": 2481 }, { "label": "stage_input_receipt.json", "original_name": "stage_input_receipt.json", "original_sha256": "cb9f617d3ed65abbc94b76d5ab629f36de6934211fde5565d15725c339489d1f", "path": "data/calculations/2d/MoSe2/mose2-table-gw/results/stage_input_receipt.json", "role": "results", "sha256": "cb9f617d3ed65abbc94b76d5ab629f36de6934211fde5565d15725c339489d1f", "size_bytes": 8069, "transformation": "none" } ] }, "formula": "MoSe2", "id": "mose2-table-gw", "material": "MoSe2", "missing": [ "Full immutable ABACUS commit or executable SHA-256 was not retained.", "Full immutable LibRPA commit or executable SHA-256 was not retained." ], "paper_values": { "evidence": "data/calculations/2d/MoSe2/mose2-table-gw/results/paper_reported_values.json", "notes": "论文Table I没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。", "schema_version": 1, "source": { "document_sha256": "c443b1b9b0f3a766069ab03c8dad67fdbb81f8f2d15cf1711d2ae086db2a0fb1", "pdf_page": 12, "table": "I", "title": "Vacuum-height-independent G0W0 calculations for two-dimensional materials using two-dimensional Ewald summation" }, "values": { "DFT": { "column": "Eg(PBE) / ABACUS", "precision": 5, "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：K–K；正文首三个TMDC的显示near-gap window已收敛；不由此推定全空态完整谱验收。 有限主表值不自动升级归档path、完整空态谱或当前record.status。", "unit": "eV", "value": 1.45218 }, "GW": { "column": "Eg(G0W0) / ABACUS+LibRPA", "precision": 3, "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：K–K；正文首三个TMDC的显示near-gap window已收敛；不由此推定全空态完整谱验收。 有限主表值不自动升级归档path、完整空态谱或当前record.status。", "unit": "eV", "value": 2.088 } } }, "properties": [ { "category": "electronic", "evidence": [ "data/calculations/2d/MoSe2/mose2-table-gw/results/GW_bands.dat" ], "key": "summary_value", "label": "Archived GW path gap", "method": "GW path", "source_summary_key": "value", "status": "reported", "unit": "eV", "value": 2.088 }, { "category": "electronic", "definition": "Sampled path CBM minus VBM from finite original bands with sidecar occupied-state boundary; not a full-Brillouin-zone fundamental gap", "evidence": [ "data/calculations/2d/MoSe2/mose2-table-gw/results/KS_bands.dat", "data/calculations/2d/MoSe2/mose2-table-gw/results/band_window_and_provenance.json" ], "key": "sampled_path_gap_ev", "label": "Sampled path gap", "method": "PBE", "source_sidecar_key": "methods.KS.path_gap_ev", "status": "reported", "unit": "eV", "value": 1.39004 }, { "category": "electronic", "definition": "Sampled path CBM minus VBM from finite original bands with sidecar occupied-state boundary; not a full-Brillouin-zone fundamental gap", "evidence": [ "data/calculations/2d/MoSe2/mose2-table-gw/results/EXX_bands.dat", "data/calculations/2d/MoSe2/mose2-table-gw/results/band_window_and_provenance.json" ], "key": "sampled_path_gap_ev", "label": "Sampled path gap", "method": "EXX", "source_sidecar_key": "methods.EXX.path_gap_ev", "status": "reported", "unit": "eV", "value": 5.9218399999999995 } ], "recommendation": null, "schema_version": 1, "scientific_scope": { "librpa_finished_successfully": true, "methods_are_separate_producers": false, "occupation_counts_match": true, "original_status": "near-gap benchmark", "production_directory_hash_matched": true, "warning": null }, "software": { "abacus": { "abbreviated_commit": "1dd0199", "commit": null, "evidence": [ "data/calculations/2d/MoSe2/mose2-table-gw/logs/abacus.828005.out" ], "missing_reason": "The production log records abbreviated commit 1dd0199; the full immutable commit and executable SHA-256 were not retained.", "source_url": "https://github.com/AroundPeking/abacus-develop" }, "librpa": { "abbreviated_commit": null, "commit": null, "evidence": [ "data/calculations/2d/MoSe2/mose2-table-gw/logs/LibRPA.828137.out" ], "missing_reason": "The production log has an empty Git hash field; the full immutable commit and executable SHA-256 were not retained.", "source_url": "https://github.com/AESM-Group/LibRPA" } }, "source": { "approval_candidate_sha256": "a41cf0c288166975ade004c0189f7c381b550f957ecb344a8b348b868f2eb2c2", "collection": "Hash-matched original 2D manuscript GW production directory", "original_sidecar_sha256": "5be261f67906145964ae1e92faed7efb780798c3954eb843adc8227872e7ca31", "stage_input_receipt": "data/calculations/2d/MoSe2/mose2-table-gw/results/stage_input_receipt.json" }, "species": [ { "asset_aliases": { "nao": "Mo_gga_10au_100Ry_6s3p3d2f.orb", "pp": "Mo.upf" }, "element": "Mo", "set_id": "Mo-GTH-6s3p3d2f-972eb1b83cc7" }, { "asset_aliases": { "nao": "Se_gga_10au_110Ry_3s3p2d.orb", "pp": "Se-GTH-SOC-PBE-q6-cp2k-default-grid-1.upf" }, "element": "Se", "set_id": "Se-GTH-3s3p2d-3c0cf8a33c9d" } ], "summary": { "gates": [], "notes": "near-gap benchmark", "observable": "Archived GW path gap", "unit": "eV", "value": 2.088 }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.abacus.identity: full immutable commit or executable SHA-256 is required", "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "mote2-table-gw", "dimension": "2d", "material": "MoTe2", "formula": "MoTe2", "species": [ { "element": "Mo", "set_id": "Mo-producer-e35dc97023358b55e3fd", "missing_roles": [], "asset_aliases": { "pp": "../../assets/Mo/pp.upf", "nao": "../../assets/Mo/physical.orb", "abf": "../assets/Mo/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" }, { "element": "Te", "set_id": "Te-producer-0faf76f566580802fc41", "missing_roles": [], "asset_aliases": { "pp": "../../assets/Te/pp.upf", "nao": "../../assets/Te/physical.orb", "abf": "../assets/Te/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" } ], "basis_candidates": [ { "element": "Mo", "set_id": "Mo-Dojo-stringent-36db113d05f8", "scope": "contextual generation/radial candidate; material acceptance pending" }, { "element": "Te", "set_id": "Te-Dojo-NC-SR-6a1ccd56018e", "scope": "contextual repository paired candidate; exact GW binding pending" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" } }, "summary": { "observable": "Archived GW path gap", "value": 1.65241, "unit": "eV", "notes": "near-gap path diagnostic", "gates": [] }, "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/2d/MoTe2/mote2-table-gw/inputs/recovered/a9314a2d7fbb/KPT", "sha256": "72513e3b1504563bf85b46ffc9cb5f595789ed439e2ed6059f1b6ef3b72f0889", "size_bytes": 5412, "original_sha256": "72513e3b1504563bf85b46ffc9cb5f595789ed439e2ed6059f1b6ef3b72f0889", "label": "NSCF / KPT (partial stage a9314a2d7fbb)", "original_name": "KPT", "transformation": "none", "original_size_bytes": 5412, "stage_id": "a9314a2d7fbb", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/MoTe2/mote2-table-gw/inputs/recovered/a9314a2d7fbb/band_kpath_info", "sha256": "250290f5697142ed1ddf7f4b2567038c00587977de6bbaca64284eed18d5c8d6", "size_bytes": 8330, "original_sha256": "250290f5697142ed1ddf7f4b2567038c00587977de6bbaca64284eed18d5c8d6", "label": "NSCF / band_kpath_info (partial stage a9314a2d7fbb)", "original_name": "band_kpath_info", "transformation": "none", "original_size_bytes": 8330, "stage_id": "a9314a2d7fbb", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/MoTe2/mote2-table-gw/inputs/recovered/a9314a2d7fbb/STRU", "sha256": "36e3a2d44e1467b1e85a2ce1ad82f00ffd95b7006d46e7d344a46868157ed91b", "size_bytes": 503, "original_sha256": "36e3a2d44e1467b1e85a2ce1ad82f00ffd95b7006d46e7d344a46868157ed91b", "label": "NSCF / STRU (partial stage a9314a2d7fbb)", "original_name": "STRU", "transformation": "none", "original_size_bytes": 503, "stage_id": "a9314a2d7fbb", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/MoTe2/mote2-table-gw/inputs/recovered/a9314a2d7fbb/INPUT", "sha256": "e3568e7cf9df93ecf5110fc8774cd25e09d569c2cdf6f142ad78495919230b93", "size_bytes": 1168, "original_sha256": "e3568e7cf9df93ecf5110fc8774cd25e09d569c2cdf6f142ad78495919230b93", "label": "NSCF / INPUT (partial stage a9314a2d7fbb)", "original_name": "INPUT", "transformation": "none", "original_size_bytes": 1168, "stage_id": "a9314a2d7fbb", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/MoTe2/mote2-table-gw/inputs/recovered/6ca72a37b565/librpa.in", "sha256": "d437369529693c3397dbb23e38f1d784a561426f4ebcbf984303286961178edb", "size_bytes": 839, "original_sha256": "d437369529693c3397dbb23e38f1d784a561426f4ebcbf984303286961178edb", "label": "EXX / librpa.in (partial stage 6ca72a37b565)", "original_name": "librpa.in", "transformation": "none", "original_size_bytes": 839, "stage_id": "6ca72a37b565", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/MoTe2/mote2-table-gw/inputs/recovered/d5ca5cb3a75f/librpa.in", "sha256": "13fe4d46bc0ed5224d17e6dfa52b78ea847f52a5c9b84f50f755000edd27114d", "size_bytes": 1494, "original_sha256": "13fe4d46bc0ed5224d17e6dfa52b78ea847f52a5c9b84f50f755000edd27114d", "label": "GW / librpa.in (partial stage d5ca5cb3a75f)", "original_name": "librpa.in", "transformation": "none", "original_size_bytes": 1494, "stage_id": "d5ca5cb3a75f", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/MoTe2/mote2-table-gw/inputs/recovered/b03cf07e253c/KPT", "sha256": "05a733a9c1d13b4fe7c347c8db5c6d5b72ed5dbf37a24302e53d451562c01c1b", "size_bytes": 31, "original_sha256": "05a733a9c1d13b4fe7c347c8db5c6d5b72ed5dbf37a24302e53d451562c01c1b", "label": "SCF / KPT (partial stage b03cf07e253c)", "original_name": "KPT", "transformation": "none", "original_size_bytes": 31, "stage_id": "b03cf07e253c", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. Basis bindings, software identities and scientific acceptance are not changed by this import." }, { "role": "inputs", "path": "data/calculations/2d/MoTe2/mote2-table-gw/inputs/recovered/b03cf07e253c/STRU", "sha256": "72a616e95a0f3567f8f1920b542238ccbd474675180ccc0bc2274818be02d828", "size_bytes": 561, "original_sha256": "72a616e95a0f3567f8f1920b542238ccbd474675180ccc0bc2274818be02d828", "label": "SCF / STRU (partial stage b03cf07e253c)", "original_name": "STRU", "transformation": "none", "original_size_bytes": 561, "stage_id": "b03cf07e253c", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. 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"12074943730e22115106f065ce83caa1b0d0b46667ff54a0ffa1f74137cc6723", "evidence": "data/calculations/2d/Phosphorene/phosphorene-table-gw/inputs/recovered/gw/STRU" }, "recommendation": null, "missing": [ "Full per-case ABACUS/LibRPA commits pending source-case audit" ], "source": { "collection": "2D manuscript band catalog", "original_sidecar_sha256": "75757430872118f891752293ad9e08fbf2e60f28da3035a9ec08c7885829a1f0", "producer_assets_receipt": "data/calculations/2d/Phosphorene/phosphorene-table-gw/results/producer_assets_receipt.json" }, "scientific_scope": { "original_status": "accepted", "occupation_counts_match": true, "warning": null, "methods_are_separate_producers": false }, "properties": [ { "key": "summary_value", "category": "electronic", "label": "Archived GW path gap", "method": "GW path", "value": 1.93526, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/2d/Phosphorene/phosphorene-table-gw/results/GW_bands.dat" ], "source_summary_key": "value" }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Sampled path gap", "method": "PBE", "value": 0.9271600000000002, "unit": "eV", "status": "reported", "definition": "Sampled path CBM minus VBM from finite original bands with sidecar occupied-state boundary; not a full-Brillouin-zone fundamental gap", "evidence": [ "data/calculations/2d/Phosphorene/phosphorene-table-gw/results/KS_bands.dat", "data/calculations/2d/Phosphorene/phosphorene-table-gw/results/band_window_and_provenance.json" ], "source_sidecar_key": "methods.KS.path_gap_ev" }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Sampled path gap", "method": "EXX", "value": 5.70681, "unit": "eV", "status": "reported", "definition": "Sampled path CBM minus VBM from finite original bands with sidecar occupied-state boundary; not a full-Brillouin-zone fundamental gap", "evidence": [ "data/calculations/2d/Phosphorene/phosphorene-table-gw/results/EXX_bands.dat", "data/calculations/2d/Phosphorene/phosphorene-table-gw/results/band_window_and_provenance.json" ], "source_sidecar_key": "methods.EXX.path_gap_ev" } ], "paper_values": { "schema_version": 1, "source": { "title": "Vacuum-height-independent G0W0 calculations for two-dimensional materials using two-dimensional Ewald summation", "document_sha256": "c443b1b9b0f3a766069ab03c8dad67fdbb81f8f2d15cf1711d2ae086db2a0fb1", "pdf_page": 12, "table": "I" }, "evidence": "data/calculations/2d/Phosphorene/phosphorene-table-gw/results/paper_reported_values.json", "values": { "DFT": { "value": 0.92758, "unit": "eV", "precision": 5, "column": "Eg(PBE) / ABACUS", "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：Γ–Γ；有限主表值不自动升级归档path、完整空态谱或当前record.status。" }, "GW": { "value": 1.93526, "unit": "eV", "precision": 5, "column": "Eg(G0W0) / ABACUS+LibRPA", "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：Γ–Γ；有限主表值不自动升级归档path、完整空态谱或当前record.status。" } }, "notes": "论文Table I没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.abacus.identity: full immutable commit or executable SHA-256 is required", "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "snse-table-gw", "dimension": "2d", "material": "SnSe", "formula": "SnSe", "species": [ { "element": "Se", "set_id": "Se-producer-da3b5500bb6569f20f01", "missing_roles": [], "asset_aliases": { "pp": "../assets/Se/PP.upf", "nao": "../assets/Se/physical.orb", "abf": "../assets/Se/auxiliary.abfs" }, "binding_scope": "Original production STRU plus payload SHA-256 association; not a full immutable runtime seal." }, { "element": "Sn", "set_id": "Sn-producer-4cec7777ab06579a944d", "missing_roles": [], "asset_aliases": { "pp": "../assets/Sn/PP.upf", "nao": "../assets/Sn/physical.orb", "abf": "../assets/Sn/auxiliary.abfs" }, "binding_scope": "Original production STRU plus payload SHA-256 association; not a full immutable runtime seal." } ], "basis_candidates": [ { "element": "Sn", "set_id": "Sn-Dojo-NC-SR-caa5226d604e", "scope": "contextual matched PBE pair; exact GW binding pending" }, { "element": "Se", "set_id": "Se-Dojo-NC-SR-7c3a95ba989c", "scope": "contextual matched PBE pair; exact GW binding pending" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" } }, "summary": { "observable": "Archived GW path gap", "value": 1.74577, "unit": "eV", "notes": "provisional path diagnostic. 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scientific values retained" }, { "role": "results", "path": "data/calculations/2d/SnSe/snse-table-gw/results/paper_reported_values.json", "sha256": "33ee8ad526aff517fa36c9af2505a4c2427a888c6938b6dd5fac7d8af3e8da04", "size_bytes": 2375, "label": "Paper-reported Table I values (DFT / GW)" }, { "role": "results", "path": "data/calculations/2d/SnSe/snse-table-gw/results/producer_assets_receipt.json", "sha256": "dcc248245a5c30a163ce91643704b0824da75934add5475a263a7e5aaf905ef9", "size_bytes": 4266, "original_sha256": "dcc248245a5c30a163ce91643704b0824da75934add5475a263a7e5aaf905ef9", "label": "producer_assets_receipt.json", "original_name": "producer_assets_receipt.json", "transformation": "none" } ], "logs": [], "figures": [ { "role": "figures", "path": "data/calculations/2d/SnSe/snse-table-gw/figures/snse_ks.png", "sha256": "b6706ef748ee8088cc202cccae6617a5e60a56437505e40eda982ccec2f99f56", "size_bytes": 347531, "original_sha256": "b6706ef748ee8088cc202cccae6617a5e60a56437505e40eda982ccec2f99f56", "label": "snse_ks.png", "transformation": "none", "source_paths": [ "data/calculations/2d/SnSe/snse-table-gw/results/KS_bands.dat", "data/calculations/2d/SnSe/snse-table-gw/results/band_window_and_provenance.json" ], "method": "KS" }, { "role": "figures", "path": "data/calculations/2d/SnSe/snse-table-gw/figures/snse_ks.pdf", "sha256": "1520ccbcf359eced46c2517dff3dbb7e2ee9c0cc3eef5fbfcdb092cb72efd946", "size_bytes": 72147, "original_sha256": "1520ccbcf359eced46c2517dff3dbb7e2ee9c0cc3eef5fbfcdb092cb72efd946", "label": "snse_ks.pdf", "transformation": "none", "source_paths": [ "data/calculations/2d/SnSe/snse-table-gw/results/KS_bands.dat", "data/calculations/2d/SnSe/snse-table-gw/results/band_window_and_provenance.json" ], "method": "KS" }, { "role": "figures", "path": "data/calculations/2d/SnSe/snse-table-gw/figures/snse_exx.png", "sha256": "1af4ba80411db7f871546b94b2ae9499ae8c6a3cc65be3c1bef80bd701c80dcc", "size_bytes": 349104, "original_sha256": "1af4ba80411db7f871546b94b2ae9499ae8c6a3cc65be3c1bef80bd701c80dcc", "label": "snse_exx.png", "transformation": "none", "source_paths": [ "data/calculations/2d/SnSe/snse-table-gw/results/EXX_bands.dat", "data/calculations/2d/SnSe/snse-table-gw/results/band_window_and_provenance.json" ], "method": "EXX", "scientific_status": "archived_diagnostic", "notes": "Archived diagnostic figure of anomalous original raw bands; not a newly accepted result" }, { "role": "figures", "path": "data/calculations/2d/SnSe/snse-table-gw/figures/snse_exx.pdf", "sha256": "15f8aef7168a1a699f6eb3d86977e6721297feb2ee6b3ad861397257942d51f4", "size_bytes": 72854, "original_sha256": "15f8aef7168a1a699f6eb3d86977e6721297feb2ee6b3ad861397257942d51f4", "label": "snse_exx.pdf", "transformation": "none", "source_paths": [ "data/calculations/2d/SnSe/snse-table-gw/results/EXX_bands.dat", "data/calculations/2d/SnSe/snse-table-gw/results/band_window_and_provenance.json" ], "method": "EXX", "scientific_status": "archived_diagnostic", "notes": "Archived diagnostic figure of anomalous original raw bands; not a newly accepted result" }, { "role": "figures", "path": "data/calculations/2d/SnSe/snse-table-gw/figures/snse_gw.png", "sha256": "3e5e1b877b732d4d5751a1f8918dbb272003e9df752c253f6a11a47def13601e", "size_bytes": 383283, "original_sha256": "3e5e1b877b732d4d5751a1f8918dbb272003e9df752c253f6a11a47def13601e", "label": "snse_gw.png", "transformation": "none", "source_paths": [ "data/calculations/2d/SnSe/snse-table-gw/results/GW_bands.dat", "data/calculations/2d/SnSe/snse-table-gw/results/band_window_and_provenance.json" ], "method": "GW" }, { "role": "figures", "path": "data/calculations/2d/SnSe/snse-table-gw/figures/snse_gw.pdf", "sha256": "d3cb7ffbb9605a7b2739bdb0804eefe10bf4e0283faa28c6bc711c6138e9183f", "size_bytes": 71160, "original_sha256": "d3cb7ffbb9605a7b2739bdb0804eefe10bf4e0283faa28c6bc711c6138e9183f", "label": "snse_gw.pdf", "transformation": "none", "source_paths": [ "data/calculations/2d/SnSe/snse-table-gw/results/GW_bands.dat", "data/calculations/2d/SnSe/snse-table-gw/results/band_window_and_provenance.json" ], "method": "GW" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "b4978529d63137f0badc701e35d0d165426f91e2f3d2f4aaabaded43ae7969e9", "evidence": "data/calculations/2d/SnSe/snse-table-gw/inputs/recovered/scf/STRU" }, "recommendation": null, "missing": [ "Full per-case ABACUS/LibRPA commits pending source-case audit" ], "source": { "collection": "2D manuscript band catalog", "original_sidecar_sha256": "15dd84f1b78d6e16d6d15a0f80dbd9b4fc468ece06d0028b64b944514dfec320", "producer_assets_receipt": "data/calculations/2d/SnSe/snse-table-gw/results/producer_assets_receipt.json" }, "scientific_scope": { "original_status": "provisional path diagnostic", "occupation_counts_match": false, "warning": "KS, EXX, and GW are retained from the available archives but have different occupied-state counts; this is a traceability figure, not a matched three-method benchmark.", "methods_are_separate_producers": true }, "properties": [ { "key": "summary_value", "category": "electronic", "label": "Archived GW path gap", "method": "GW path", "value": 1.74577, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/2d/SnSe/snse-table-gw/results/GW_bands.dat" ], "source_summary_key": "value" }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Sampled path gap", "method": "PBE", "value": 0.903439116, "unit": "eV", "status": "reported", "definition": "Sampled path CBM minus VBM of the hash-verified archived DAT converted from NPZ; original NPZ identity retained but conversion not independently verified; not a full-Brillouin-zone fundamental gap", "evidence": [ "data/calculations/2d/SnSe/snse-table-gw/results/KS_bands.dat", "data/calculations/2d/SnSe/snse-table-gw/results/band_window_and_provenance.json" ], "source_sidecar_key": "methods.KS.path_gap_ev" }, { "key": "restricted_raw_band_frontier_path_gap", "category": "electronic", "label": "Restricted EXX raw-band frontier path gap", "method": "EXX", "value": -1898024.7638299998, "unit": "eV", "status": "provisional", "definition": "Restricted raw-band frontier path gap: full raw path CBM − VBM of the archived EXX spectrum; pathological negative value retained for traceability, not an accepted gap", "scope": "Sampled path; provisional pathological diagnostic, not an accepted gap.", "evidence": [ "data/calculations/2d/SnSe/snse-table-gw/results/EXX_bands.dat" ] } ], "method_diagnostics": [ { "method": "EXX", "status": "rejected", "kind": "archived_raw_band_anomaly", "occupied_states": 46, "raw_band_count": 212, "npoints": 400, "nonfinite_entries": 0, "full_raw_path_gap_ev": -1898024.7638299998, "selected_window_path_gap_ev": -1108.0986, "sidecar_path_gap_ev": -553.74944, "sidecar_selected_window_matches": false, "frozen_window_path_gap_ev": -1108.0986, "evidence": [ "data/calculations/2d/SnSe/snse-table-gw/results/EXX_bands.dat", "data/calculations/2d/SnSe/snse-table-gw/results/band_window_and_provenance.json" ], "message": "Full raw and frozen-window anomalies retained separately; not an accepted gap. A smaller window is not a numerical repair; archive completeness remains blocked. Archived sidecar path value differs from the independently recomputed frozen window; both are retained as diagnostics." } ], "paper_values": { "schema_version": 1, "source": { "title": "Vacuum-height-independent G0W0 calculations for two-dimensional materials using two-dimensional Ewald summation", "document_sha256": "c443b1b9b0f3a766069ab03c8dad67fdbb81f8f2d15cf1711d2ae086db2a0fb1", "pdf_page": 12, "table": "I" }, "evidence": "data/calculations/2d/SnSe/snse-table-gw/results/paper_reported_values.json", "values": { "DFT": { "value": 0.94862, "unit": "eV", "precision": 5, "column": "Eg(PBE) / ABACUS", "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：sampled path；provisional/path诊断，不升级为accepted benchmark。 有限主表值不自动升级归档path、完整空态谱或当前record.status。" }, "GW": { "value": 1.74577, "unit": "eV", "precision": 5, "column": "Eg(G0W0) / ABACUS+LibRPA", "scope": "论文Table I scalar-relativistic、no-SOC ABACUS PBE与ABACUS+LibRPA G0W0@PBE；报告路径：sampled path；provisional/path诊断，不升级为accepted benchmark。 有限主表值不自动升级归档path、完整空态谱或当前record.status。" } }, "notes": "论文Table I没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.abacus.identity: full immutable commit or executable SHA-256 is required", "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "tis3-table-gw", "dimension": "2d", "material": "TiS3", "formula": "TiS3", "species": [ { "element": "Ti", "set_id": "Ti-producer-aca7f2a7c3303ab3ab87", "missing_roles": [], "asset_aliases": { "pp": "../assets/Ti/pp.upf", "nao": "../assets/Ti/physical.orb", "abf": "../assets/Ti/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" }, { "element": "S", "set_id": "S-producer-00c084a9b599e991b102", "missing_roles": [], "asset_aliases": { "pp": "../assets/S/pp.upf", "nao": "../assets/S/physical.orb", "abf": "../assets/S/auxiliary.abfs" }, "binding_scope": "Original production STRU plus producer-manifest payload hashes; not full immutable runtime seal" } ], "basis_candidates": [ { "element": "Ti", "set_id": "Ti-Dojo-NC-SR-ca1f36a7957f", "scope": "contextual atomic-generation candidate; exact GW binding pending" }, { "element": "S", "set_id": "S-Dojo-NC-SR-87f36c0d139f", "scope": "contextual atomic-generation candidate; exact GW binding pending" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence" } }, "summary": { "observable": "Archived GW path gap", "value": 1.24805, "unit": "eV", "notes": "low-energy path diagnostic", "gates": [] }, "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/2d/TiS3/tis3-table-gw/inputs/recovered/fec24c2d8d45/librpa.in", "sha256": "d437369529693c3397dbb23e38f1d784a561426f4ebcbf984303286961178edb", "size_bytes": 839, "original_sha256": "d437369529693c3397dbb23e38f1d784a561426f4ebcbf984303286961178edb", "label": "EXX / librpa.in (partial stage fec24c2d8d45)", "original_name": "librpa.in", "transformation": "none", "original_size_bytes": 839, "stage_id": "fec24c2d8d45", "evidence_scope": "Partial recovered stage controls linked to the archived KS/EXX/GW spectrum hashes; directory association is not an immutable full production chain or a self-contained rerun bundle. 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or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "hbn-tzdp10-fgext-20261008", "dimension": "2d", "material": "hBN", "formula": "hBN", "species": [ { "element": "B", "set_id": "B-GTH-e07d6fb55c4a", "asset_aliases": { "pp": "B-GTH-PBE-q3-cp2k-default-grid.upf", "nao": "B_gga_10au_100Ry_3s3p2d.orb", "abf": "B_GTH-PBE_TZDP_fgext_foraux_pca1e-4_242.abfs" }, "missing_roles": [], "linkage": "matched case assets" }, { "element": "N", "set_id": "N-GTH-f896bb84c70f", "asset_aliases": { "pp": "N-GTH-PBE-q5-cp2k-default-grid.upf", "nao": "N_gga_10au_100Ry_3s3p2d.orb", "abf": "N_GTH-PBE_TZDP_fgext_foraux_pca1e-4_268.abfs" }, "missing_roles": [], "linkage": "matched case assets" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "9fb19ed4cd7487c6cec1b18326d694691209f40f", "abbreviated_commit": null, "evidence": [ "data/calculations/2d/hBN/hbn-tzdp10-fgext-20261008/logs/calculation__OUT.ABACUS__running_scf.log", 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Executable hash and source-tree dirtiness were not retained; not a current-profile validation." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": "14ce4859cf574f09d0b11fa1891f0e8ebe694e08", "abbreviated_commit": null, "evidence": [ "data/calculations/2d/hBN/hbn-tzdp10-fgext-20261008/results/librpa_build_identity_receipt.json", "data/calculations/2d/hBN/hbn-tzdp10-fgext-20261008/results/GW_INPUT_MANIFEST.sha256" ], "executable_sha256": "a297307f23a0052d20291701ef2d96a2197fc5b1fa3706fa29f5b2b4be36ad8d", "identity_note": "Recovered from the retained build receipt bound to the exact run-manifest executable SHA-256 and source archive PAX commit. The original runtime GITDIR-NOTFOUND remains unchanged. Source-tree dirtiness at build time is unknown; not current-profile or scientific acceptance." } }, "summary": { "observable": "GW raw-band-5 frontier path gap", "value": 6.94183, "unit": "eV", "notes": "PBE valley-order gate FAILED (Ec(K)-Ec(Gamma)=-0.260216 eV). 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Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/AlAs/alas-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/AlAs/alas-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 2.04331, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/AlAs/alas-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/AlAs/alas-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 2.04331, "sampled_path_gap_ev": 2.04331, "exx_gap_ev": 6.73242, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "AlAs", "run_directory": "librpa-32", "dataset_directory": "dataset" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "alas-paper-paper", "dimension": "3d", "material": "AlAs", "formula": "AlAs", "species": [ { "element": "Al", "set_id": "Al-backup-b610a1b6938e02343e3558f25305dcbd5b3261501f9ac770d75177657e6e61a0", "asset_aliases": { "pp": "Al_ONCV_PBE-1.0.upf", "nao": "Al_gga_8au_100Ry_6s6p2d.orb", "abf": "Al_6s6p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "Al-PP-unresolved-b58dd8eabafc", "source_receipt": "data/calculations/3d/AlAs/alas-paper-paper/results/backup_assets_receipt.json" }, { "element": "As", "set_id": "As-backup-83ddbe37a72e052b8dc203a0491b3b6aa5f20ef456e8751a88bd8b13a5502fb7", "asset_aliases": { "pp": "As_ONCV_PBE-1.0.upf", "nao": "As_gga_8au_100Ry_3s3p2d.orb", "abf": "As_3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "As-PP-unresolved-9a604f9794ef", "source_receipt": "data/calculations/3d/AlAs/alas-paper-paper/results/backup_assets_receipt.json" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "1dd0199a0fe5070c6bc440653bfe7a7f002ed380", "abbreviated_commit": "1dd0199", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 2.0082507, "unit": "eV", "notes": "Historical reference-bounded result. 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All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "AlP", "run_directory": "librpa-32", "dataset_directory": "dataset/for_librpa-32" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "alp-paper-k8_shrink_wing", "dimension": "3d", "material": "AlP", "formula": "AlP", "species": [ { "element": "Al", "set_id": "Al-backup-b610a1b6938e02343e3558f25305dcbd5b3261501f9ac770d75177657e6e61a0", "asset_aliases": { "pp": "Al_ONCV_PBE-1.0.upf", "nao": "Al_gga_8au_100Ry_6s6p2d.orb", "abf": "Al_6s6p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "Al-PP-unresolved-b58dd8eabafc", "source_receipt": "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/backup_assets_receipt.json" }, { "element": "P", "set_id": "P-backup-10529c3d5ebb46c0790e7ec42c193b65c227b6b03995c7b1fe55d5fa39d7d5f1", "asset_aliases": { "pp": "P_ONCV_PBE-1.0.upf", "nao": "P_gga_8au_100Ry_3s3p2d.orb", "abf": "P_3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "P-PP-unresolved-95089e7953f1", "source_receipt": "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/backup_assets_receipt.json" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "cbfb5d036042035393b4374ae8ffb295338d8abc", "abbreviated_commit": "cbfb5d0", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 2.3736468, "unit": "eV", "notes": "Historical reference-bounded result. 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scientific values retained" } ], "figures": [ { "role": "figures", "path": "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/figures/ks_frontier.svg", "sha256": "31e3517495b8fccdaf3d3013fa4513e5b31607b787f181dec3f631d5ea47254d", "size_bytes": 22006, "original_sha256": "31e3517495b8fccdaf3d3013fa4513e5b31607b787f181dec3f631d5ea47254d", "label": "KS occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/inputs/KPT_nscf", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/band_kpath_info", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/figures/exx_frontier.svg", "sha256": "990280b27cc7cd30aed154c4b2f9ef6c7a7b9f85e72d2627f37a23ef918016b7", "size_bytes": 21504, "original_sha256": "990280b27cc7cd30aed154c4b2f9ef6c7a7b9f85e72d2627f37a23ef918016b7", "label": "EXX occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; 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raw data unchanged", "source_paths": [ "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/inputs/KPT_nscf", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/band_kpath_info", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/logs/librpa.out", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/figures/band_comparison.svg", "sha256": "beced6e8fc3832b20511cab1c90776256f5d2394c19686cfbf4f4b98c0baf6c1", "size_bytes": 100510, "original_sha256": "beced6e8fc3832b20511cab1c90776256f5d2394c19686cfbf4f4b98c0baf6c1", "label": "KS / EXX / GW band comparison", "transformation": "generated from archived ABACUS band tables", "source_paths": [ "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "display_priority": "secondary" }, { "role": "figures", "path": "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/figures/band_comparison.json", "sha256": "3473990d10363cdf4c115225cf93c1190c23b9da80a86a8140d2760d07fe0e56", "size_bytes": 1409, "original_sha256": "3473990d10363cdf4c115225cf93c1190c23b9da80a86a8140d2760d07fe0e56", "label": "Band figure provenance", "transformation": "generated alongside the band comparison figure", "source_paths": [ "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "display_priority": "secondary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "9eb064919571a3f2c6398d65ab73e589177ec4aea1efe279c18773fb2c31b45c", "evidence": "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/inputs/STRU" }, "recommendation": null, "missing": [ "All-band, empty-state, transferability and current-version acceptance were not established by this audit." ], "source": { "collection": "Published PP/NAO GW benchmark", "repository": "https://github.com/AESM-Group/abacus-librpa-g0w0-nao-pp-benchmarks", "original_repository": "https://github.com/AroundPeking/abacus-librpa-g0w0-nao-pp-benchmarks", "archive_commit": "b17cf8ae97d5a1969397323b29ccf8a4578a6258", "archive_directory": "TABLE/Table_04_GW_comparison/AlP__src_k8_shrink_wing", "backup_assets_receipt": "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/backup_assets_receipt.json" }, "audit": { "case_role": "paper_table_04_reference", "process_status": "completed_marker_present", "code_identity_status": "historical_identity_incomplete", "complete_runtime_handoff_included": false, "exact_asset_case": false, "paper_gap_ev": 2.31, "paper_difference_abs_ev": 0.064, "commit_resolution": "unique local Git object matching logged prefix", "asset_limitation": "The archived case has no exact PP/NAO payload in the imported source; unresolved aliases are retained for audit only." }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "G0W0", "value": 2.3736468, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "source_summary_key": "gw_gap_ev" }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "PBE", "value": 1.6067999999999998, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 7.3945099999999995, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/figures/band_frontier_metadata.json" ] } ], "paper_values": { "schema_version": 1, "source": { "title": "G0W0 implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks", "document_sha256": "0ca389189baa0218b1667316f610ac20647fbe0b565e503dfd51116f6e17f408", "pdf_page": 16, "table": "IV", "doi": "10.1103/47j8-8kll" }, "evidence": "data/calculations/3d/AlP/alp-paper-k8_shrink_wing/results/paper_reported_values.json", "values": { "DFT": { "value": 1.607, "unit": "eV", "precision": 3, "column": "PBE / ABACUS", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" }, "GW": { "value": 2.374, "unit": "eV", "precision": 3, "column": "G0W0@PBE / ABACUS+LibRPA", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" } }, "notes": "论文Table IV没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "alsb-paper-gw_gth_modspencer", "dimension": "3d", "material": "AlSb", "formula": "AlSb", "species": [ { "element": "Al", "set_id": "Al-GTH-17a69dda1e90", "asset_aliases": { "pp": "Al-GTH-PBE-q3-cp2k-default-grid.upf", "nao": "Al_gga_10au_110Ry_3s3p2d.orb", "abf": "Al_gth_3s3p2d2f2g_1e-6.abfs" }, "missing_roles": [], "linkage": "matched case assets" }, { "element": "Sb", "set_id": "Sb-GTH-2e1fc942cd09", "asset_aliases": { "pp": "Sb-GTH-PBE-q5-cp2k-default-grid.upf", "nao": "Sb_gga_10au_150Ry_3s3p2d2f.orb", "abf": "Sb_gth_3s3p2d2f2g_1e-8.abfs" }, "missing_roles": [], "linkage": "matched case assets" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "1dd0199a0fe5070c6bc440653bfe7a7f002ed380", "abbreviated_commit": "1dd0199", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 1.5756189, "unit": "eV", "notes": "Historical reference-bounded result. 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"data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/inputs/KPT_nscf", "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/band_kpath_info", "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/figures/exx_frontier.svg", "sha256": "3373a7bc02220d1ce651d06889ed864bba9c733d97e3032afa5e66ac477de6ff", "size_bytes": 22717, "original_sha256": "3373a7bc02220d1ce651d06889ed864bba9c733d97e3032afa5e66ac477de6ff", "label": "EXX occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/EXX_band_spin_1.dat", "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/inputs/KPT_nscf", "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/band_kpath_info", 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"path": "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/figures/band_comparison.svg", "sha256": "3c780b7d4ddfe300c1eb4ccbb2e7e34c92b8afb3908ef4fe9117e0da790bd0ea", "size_bytes": 47159, "original_sha256": "3c780b7d4ddfe300c1eb4ccbb2e7e34c92b8afb3908ef4fe9117e0da790bd0ea", "label": "KS / EXX / GW band comparison", "transformation": "generated from archived ABACUS band tables", "source_paths": [ "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/KS_band_spin_1.dat", "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/EXX_band_spin_1.dat", "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/GW_band_spin_1.dat" ], "display_priority": "secondary" }, { "role": "figures", "path": "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/figures/band_comparison.json", "sha256": "7f949448b8ccf736a51c02002e11d64f3cbeed64ed2c34a2d0f60eb82829ef9a", "size_bytes": 1442, "original_sha256": "7f949448b8ccf736a51c02002e11d64f3cbeed64ed2c34a2d0f60eb82829ef9a", "label": "Band figure provenance", "transformation": "generated alongside the band comparison figure", "source_paths": [ "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/KS_band_spin_1.dat", "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/EXX_band_spin_1.dat", "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/GW_band_spin_1.dat" ], "display_priority": "secondary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "21e8685098cbe74b0987e73c126221c7812b1f4fdcfe035d46051406a8c04a82", "evidence": "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/inputs/STRU" }, "recommendation": null, "missing": [ "All-band, empty-state, transferability and current-version acceptance were not established by this audit." ], "source": { "collection": "Published PP/NAO GW benchmark", "repository": "https://github.com/AESM-Group/abacus-librpa-g0w0-nao-pp-benchmarks", "original_repository": 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"reported", "evidence": [ "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/EXX_band_spin_1.dat" ], "source_summary_key": "exx_gap_ev" }, { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "G0W0", "value": 1.5756189, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/GW_band_spin_1.dat" ], "source_summary_key": "gw_gap_ev" } ], "paper_values": { "schema_version": 1, "source": { "title": "G0W0 implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks", "document_sha256": "0ca389189baa0218b1667316f610ac20647fbe0b565e503dfd51116f6e17f408", "pdf_page": 16, "table": "IV", "doi": "10.1103/47j8-8kll" }, "evidence": "data/calculations/3d/AlSb/alsb-paper-gw_gth_modspencer/results/paper_reported_values.json", "values": { "DFT": { "value": 1.191, "unit": "eV", "precision": 3, "column": "PBE / ABACUS", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" }, "GW": { "value": 1.576, "unit": "eV", "precision": 3, "column": "G0W0@PBE / ABACUS+LibRPA", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" } }, "notes": "论文Table IV没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "bas-paper-k8_shrink_wing", "dimension": "3d", "material": "BAs", "formula": "BAs", "species": [ { "element": "B", "set_id": "B-backup-993943b4b5a5232d88f963b6ffb4b49f6cfff5802c774e2df9094369f5816a6d", "asset_aliases": { "pp": "B_ONCV_PBE-1.0.upf", "nao": "B_gga_8au_100Ry_3s3p2d.orb", "abf": "B_3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "B-PP-unresolved-753b50e020c3", "source_receipt": "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/backup_assets_receipt.json" }, { "element": "As", "set_id": "As-backup-83ddbe37a72e052b8dc203a0491b3b6aa5f20ef456e8751a88bd8b13a5502fb7", "asset_aliases": { "pp": "As_ONCV_PBE-1.0.upf", "nao": "As_gga_8au_100Ry_3s3p2d.orb", "abf": "As_3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "As-PP-unresolved-9a604f9794ef", "source_receipt": "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/backup_assets_receipt.json" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "cbfb5d036042035393b4374ae8ffb295338d8abc", "abbreviated_commit": "cbfb5d0", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 1.7624211, "unit": "eV", "notes": "Historical reference-bounded result. 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scientific values retained" } ], "figures": [ { "role": "figures", "path": "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/figures/ks_frontier.svg", "sha256": "41a5947f981d07e584c5139da86cbdeb5ef9a8de1b9c603beeba831ff67e16af", "size_bytes": 8174, "original_sha256": "41a5947f981d07e584c5139da86cbdeb5ef9a8de1b9c603beeba831ff67e16af", "label": "KS occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/inputs/KPT_nscf", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/band_kpath_info", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/figures/exx_frontier.svg", "sha256": "62f74f51e3807223e9356c3fda9eba6981ea5d56ee596d6258027f653de97de4", "size_bytes": 8227, "original_sha256": "62f74f51e3807223e9356c3fda9eba6981ea5d56ee596d6258027f653de97de4", "label": "EXX occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; 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raw data unchanged", "source_paths": [ "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/inputs/KPT_nscf", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/band_kpath_info", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/logs/librpa.out", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/figures/band_comparison.svg", "sha256": "a36e6cc482f42cb89423b2153bcb17a78a337ea32a3e087dcdb186f259e5df5c", "size_bytes": 9309, "original_sha256": "a36e6cc482f42cb89423b2153bcb17a78a337ea32a3e087dcdb186f259e5df5c", "label": "KS / EXX / GW band comparison", "transformation": "generated from archived ABACUS band tables", "source_paths": [ "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "display_priority": "secondary" }, { "role": "figures", "path": "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/figures/band_comparison.json", "sha256": "bfdc10d43d147282e8ef788df18cb3048fc4c7a4d826a01fbefa158eb168261f", "size_bytes": 1121, "original_sha256": "bfdc10d43d147282e8ef788df18cb3048fc4c7a4d826a01fbefa158eb168261f", "label": "Band figure provenance", "transformation": "generated alongside the band comparison figure", "source_paths": [ "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "display_priority": "secondary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "a5990d5beb25ae8bef6dd33c07ad00a068973234797666eca67bfeb2769bf808", "evidence": "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/inputs/STRU" }, "recommendation": null, "missing": [ "All-band, empty-state, transferability and current-version acceptance were not established by this audit." ], "source": { "collection": "Published PP/NAO GW benchmark", "repository": "https://github.com/AESM-Group/abacus-librpa-g0w0-nao-pp-benchmarks", "original_repository": "https://github.com/AroundPeking/abacus-librpa-g0w0-nao-pp-benchmarks", "archive_commit": "b17cf8ae97d5a1969397323b29ccf8a4578a6258", "archive_directory": "TABLE/Table_04_GW_comparison/BAs__src_k8_shrink_wing", "backup_assets_receipt": "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/backup_assets_receipt.json" }, "audit": { "case_role": "paper_table_04_reference", "process_status": "completed_marker_present", "code_identity_status": "historical_identity_incomplete", "complete_runtime_handoff_included": false, "exact_asset_case": false, "paper_gap_ev": 1.903, "paper_difference_abs_ev": 0.141, "commit_resolution": "unique local Git object matching logged prefix", "asset_limitation": "The archived case has no exact PP/NAO payload in the imported source; unresolved aliases are retained for audit only." }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "G0W0", "value": 1.7624211, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "source_summary_key": "gw_gap_ev" }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "PBE", "value": 1.1859100000000016, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 6.4922699999999995, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/figures/band_frontier_metadata.json" ] } ], "paper_values": { "schema_version": 1, "source": { "title": "G0W0 implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks", "document_sha256": "0ca389189baa0218b1667316f610ac20647fbe0b565e503dfd51116f6e17f408", "pdf_page": 16, "table": "IV", "doi": "10.1103/47j8-8kll" }, "evidence": "data/calculations/3d/BAs/bas-paper-k8_shrink_wing/results/paper_reported_values.json", "values": { "DFT": { "value": 1.186, "unit": "eV", "precision": 3, "column": "PBE / ABACUS", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" }, "GW": { "value": 1.762, "unit": "eV", "precision": 3, "column": "G0W0@PBE / ABACUS+LibRPA", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" } }, "notes": "论文Table IV没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "bn-jctc-aims-gw", "dimension": "3d", "material": "BN", "formula": "BN", "record_type": "band", "workflow": { "frontend": "fhi_aims", "task": "gw" }, "software": { "fhi_aims": { "source_url": "https://fhi-aims.org", "commit": null, "abbreviated_commit": "b5eacca14", "evidence": [ "data/calculations/3d/BN/bn-jctc-aims-gw/logs/aims.out" ], "missing_reason": "The producer logged only the shortened commit b5eacca14; the full FHI-aims 241121 hash was not retained.", "identity_note": "The producer logged only the shortened ID b5eacca14 (version 241121). The full commit is not recoverable: the prefix matches no object reachable from the local FHI-aims clone, and the upstream server rejects fetching a raw SHA." } }, "species": [ { "element": "B", "set_id": "B-aims-jctc-d67d28d8095b", "missing_roles": [], "linkage": "byte-exact control.in inline species block hash-matched to the registered species_defaults payload" }, { "element": "N", "set_id": "N-aims-jctc-d4f2beb00fc4", "missing_roles": [], "linkage": "byte-exact control.in inline species block hash-matched to the registered species_defaults payload" } ], "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/3d/BN/bn-jctc-aims-gw/inputs/control.in", "sha256": "afdf0d17b1fc54bc057f6307d8877d4bf78850e4baba2b5a3a7a3696b372ea44", "size_bytes": 6534, "original_sha256": "afdf0d17b1fc54bc057f6307d8877d4bf78850e4baba2b5a3a7a3696b372ea44", "label": "FHI-aims control.in (GW run)", "scientific_role": "aims_control_input", "transformation": "none", "original_name": "control.in" }, { "role": "inputs", "path": "data/calculations/3d/BN/bn-jctc-aims-gw/inputs/geometry.in", "sha256": "227d03a58c4a010c381fe95d1dd3d5951cd6ef1445ecc1bdc348884340bb30c1", "size_bytes": 337, "original_sha256": "227d03a58c4a010c381fe95d1dd3d5951cd6ef1445ecc1bdc348884340bb30c1", "label": "FHI-aims geometry.in (GW run)", "scientific_role": "aims_geometry_input", "transformation": "none", "original_name": "geometry.in" }, { "role": "inputs", "path": "data/calculations/3d/BN/bn-jctc-aims-gw/inputs/KPT_band", "sha256": "b451f7fee88e5583337d9c66f0f2dd02d0559ef9a6e1af670a9379e77259a31a", "size_bytes": 611, "original_sha256": "b451f7fee88e5583337d9c66f0f2dd02d0559ef9a6e1af670a9379e77259a31a", "label": "Derived band-path KPT (inclusive segments)", "scientific_role": "aims_kpt_band_derived", "transformation": "derived Line-mode KPT from the archived control.in output band segment definitions; 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scientific values retained", "original_name": "aims.out" } ], "figures": [ { "role": "figures", "path": "data/calculations/3d/BN/bn-jctc-aims-gw/figures/gw_frontier.svg", "sha256": "e364c051283ad7cfd5175d43ca9ccaefa3c6f7d390871e3416298bc6f44ead55", "size_bytes": 34786, "original_sha256": "e364c051283ad7cfd5175d43ca9ccaefa3c6f7d390871e3416298bc6f44ead55", "label": "GW occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/BN/bn-jctc-aims-gw/results/GW_band_spin_1.dat", "data/calculations/3d/BN/bn-jctc-aims-gw/inputs/KPT_band" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/BN/bn-jctc-aims-gw/figures/band_frontier_metadata.json", "sha256": "e29399c9d846c8ef55a6a8d15c54dc422f883c7707848edb4fd498a6c26da212", "size_bytes": 244041, "original_sha256": "e29399c9d846c8ef55a6a8d15c54dc422f883c7707848edb4fd498a6c26da212", "label": "Frontier display mappings, raw audit and provenance", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/BN/bn-jctc-aims-gw/results/GW_band_spin_1.dat", "data/calculations/3d/BN/bn-jctc-aims-gw/inputs/KPT_band" ], "display_priority": "primary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "e8a28806d5ab27f6477c2c1b868fe06cd6df28bee0df098e8e2bc17b3f8de303", "evidence": "data/calculations/3d/BN/bn-jctc-aims-gw/inputs/geometry.in" }, "computational_scale": { "atom_count": 2, "n_bands": 42, "n_path_kpoints": 210 }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "G0W0", "value": 6.42769, "unit": "eV", "status": "reported", "definition": "GW quasi-particle sampled native band-path gap on the fully audited inclusive-segment KPT path. 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The full commit is not recoverable: the prefix matches no object reachable from the local FHI-aims clone, and the upstream server rejects fetching a raw SHA." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": "6dc9b9074704d92bad4b24264a17cc6e6456adbf", "abbreviated_commit": null, "evidence": [ "data/calculations/3d/BN/bn-jctc-librpa-16/logs/librpa.out" ], "identity_note": "The archived LibRPA.out prints the full 40-hex source hash on branch develop_backup_before_soc (v0.4.0, whose QPE-solver NaN bug is documented in the supporting-data README)." } }, "species": [ { "element": "B", "set_id": "B-aims-jctc-d67d28d8095b", "missing_roles": [], "linkage": "byte-exact control.in inline species block hash-matched to the registered species_defaults payload" }, { "element": "N", "set_id": "N-aims-jctc-d4f2beb00fc4", "missing_roles": [], "linkage": "byte-exact control.in inline species block hash-matched to the registered species_defaults payload" } ], "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/3d/BN/bn-jctc-librpa-16/inputs/control.in", "sha256": "b83ba221894e38bf5f8338790844cc9c23e9e93033e1072f8ede597e3eef28a3", "size_bytes": 6454, "original_sha256": "b83ba221894e38bf5f8338790844cc9c23e9e93033e1072f8ede597e3eef28a3", "label": "FHI-aims control.in (dataset generation, dataset/for_librpa-16)", "scientific_role": "aims_control_input", "transformation": "none", "original_name": "control.in" }, { "role": "inputs", "path": "data/calculations/3d/BN/bn-jctc-librpa-16/inputs/geometry.in", "sha256": "227d03a58c4a010c381fe95d1dd3d5951cd6ef1445ecc1bdc348884340bb30c1", "size_bytes": 337, "original_sha256": "227d03a58c4a010c381fe95d1dd3d5951cd6ef1445ecc1bdc348884340bb30c1", "label": "FHI-aims geometry.in (dataset generation, dataset/for_librpa-16)", "scientific_role": "aims_geometry_input", "transformation": "none", "original_name": "geometry.in" }, { "role": "inputs", "path": "data/calculations/3d/BN/bn-jctc-librpa-16/inputs/librpa.in", "sha256": "94a760a17c7d050fb54d60002f5e2bdcb65dfcdb1ed8be70dc623cbc1bbfe1ae", "size_bytes": 177, "original_sha256": "94a760a17c7d050fb54d60002f5e2bdcb65dfcdb1ed8be70dc623cbc1bbfe1ae", "label": "LibRPA g0w0_band input (16-point grid)", "scientific_role": "librpa_g0w0_input", "transformation": "none", "original_name": "librpa.in" }, { "role": "inputs", "path": "data/calculations/3d/BN/bn-jctc-librpa-16/inputs/KPT_band", "sha256": "b451f7fee88e5583337d9c66f0f2dd02d0559ef9a6e1af670a9379e77259a31a", "size_bytes": 611, "original_sha256": "b451f7fee88e5583337d9c66f0f2dd02d0559ef9a6e1af670a9379e77259a31a", "label": "Derived band-path KPT (inclusive segments)", "scientific_role": "aims_kpt_band_derived", "transformation": "derived Line-mode KPT from the archived control.in output band segment definitions; 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explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/BN/bn-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/BN/bn-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 6.42467, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (finite-entry restricted path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/BN/bn-jctc-librpa-16/results/GW_band_spin_1.dat", "data/calculations/3d/BN/bn-jctc-librpa-16/figures/band_frontier_metadata.json", "data/calculations/3d/BN/bn-jctc-librpa-16/figures/gw_restricted_gap_provenance.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 6.42467, "sampled_path_gap_ev": 6.42467, "exx_gap_ev": 13.26335, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "BN", "run_directory": "librpa-16", "dataset_directory": "dataset/for_librpa-16" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.fhi_aims.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "bn-jctc-librpa-32", "dimension": "3d", "material": "BN", "formula": "BN", "record_type": "band", "workflow": { "frontend": "fhi_aims", "task": "g0w0_band" }, "software": { "fhi_aims": { "source_url": "https://fhi-aims.org", "commit": "8e2fc2584a45c560fe8d192411ef7a108ec4f2a5", "abbreviated_commit": "8e2fc2584", "evidence": [ "data/calculations/3d/BN/bn-jctc-librpa-32/logs/aims.out" ], "identity_note": "Full commit resolved from the unique object matching the producer-logged prefix 8e2fc2584 in the local FHI-aims clone (upstream master unshallowed); 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explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/BN/bn-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/BN/bn-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 6.4272, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/BN/bn-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/BN/bn-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 6.4272, "sampled_path_gap_ev": 6.4272, "exx_gap_ev": 13.26335, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "BN", "run_directory": "librpa-32", "dataset_directory": "dataset/for_librpa-32" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "bn-paper-sg15", "dimension": "3d", "material": "BN", "formula": "BN", "species": [ { "element": "B", "set_id": "B-SG15-4a1c4e291908", "asset_aliases": { "pp": "B_ONCV_PBE-1.0.upf", "nao": "B_gga_8au_100Ry_3s3p2d.orb", "abf": "B_3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "matched case assets" }, { "element": "N", "set_id": "N-SG15-da2244926434", "asset_aliases": { "pp": "N_ONCV_PBE-1.0.upf", "nao": "N_gga_8au_100Ry_3s3p2d.orb", "abf": "N_3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "matched case assets" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "1dd0199a0fe5070c6bc440653bfe7a7f002ed380", "abbreviated_commit": "1dd0199", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 6.3242668, "unit": "eV", "notes": "Historical reference-bounded result. 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Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/BP/bp-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/BP/bp-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 2.0090000000000003, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/BP/bp-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/BP/bp-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 2.0090000000000003, "sampled_path_gap_ev": 2.0090000000000003, "exx_gap_ev": 6.979959999999999, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "BP", "run_directory": "librpa-32", "dataset_directory": "dataset/for_librpa-32" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "bp-paper-k8_shrink_wing", "dimension": "3d", "material": "BP", "formula": "BP", "species": [ { "element": "B", "set_id": "B-backup-993943b4b5a5232d88f963b6ffb4b49f6cfff5802c774e2df9094369f5816a6d", "asset_aliases": { "pp": "B_ONCV_PBE-1.0.upf", "nao": "B_gga_8au_100Ry_3s3p2d.orb", "abf": "B_3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "B-PP-unresolved-753b50e020c3", "source_receipt": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/backup_assets_receipt.json" }, { "element": "P", "set_id": "P-backup-10529c3d5ebb46c0790e7ec42c193b65c227b6b03995c7b1fe55d5fa39d7d5f1", "asset_aliases": { "pp": "P_ONCV_PBE-1.0.upf", "nao": "P_gga_8au_100Ry_3s3p2d.orb", "abf": "P_3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "P-PP-unresolved-95089e7953f1", "source_receipt": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/backup_assets_receipt.json" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "cbfb5d036042035393b4374ae8ffb295338d8abc", "abbreviated_commit": "cbfb5d0", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 2.0299457, "unit": "eV", "notes": "Historical reference-bounded result. 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scientific values retained" } ], "figures": [ { "role": "figures", "path": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/figures/ks_frontier.svg", "sha256": "c6c2e3b6d800337896e6c6dd186ab0cd767abc7bc74f1dddfe831c96abe9c0f8", "size_bytes": 8173, "original_sha256": "c6c2e3b6d800337896e6c6dd186ab0cd767abc7bc74f1dddfe831c96abe9c0f8", "label": "KS occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/inputs/KPT_nscf", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/band_kpath_info", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/figures/exx_frontier.svg", "sha256": "3f51e235d016654fe29f6db465a2df762dad79b03ad2bf7fe91af584c4c6fda0", "size_bytes": 8226, "original_sha256": "3f51e235d016654fe29f6db465a2df762dad79b03ad2bf7fe91af584c4c6fda0", "label": "EXX occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/inputs/KPT_nscf", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/band_kpath_info", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/figures/gw_frontier.svg", "sha256": "466b3079f2abe0d93373e65efc855302d7edd0104a99bd567c083f93a6482450", "size_bytes": 7989, "original_sha256": "466b3079f2abe0d93373e65efc855302d7edd0104a99bd567c083f93a6482450", "label": "GW occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/GW_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/inputs/KPT_nscf", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/band_kpath_info", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/figures/band_frontier_metadata.json", "sha256": "f72ffd12eb1b267edde9ec7ebd6e840f4c8902aca12235bdfabba13e0bfe2e96", "size_bytes": 137207, "original_sha256": "f72ffd12eb1b267edde9ec7ebd6e840f4c8902aca12235bdfabba13e0bfe2e96", "label": "Frontier display mappings, raw audit and provenance", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/inputs/KPT_nscf", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/band_kpath_info", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/logs/librpa.out", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/figures/band_comparison.svg", "sha256": "ca183468622312d9429ccfedd0bbf31ca4da396d50584c947e4e8ddb963e06e7", "size_bytes": 9317, "original_sha256": "ca183468622312d9429ccfedd0bbf31ca4da396d50584c947e4e8ddb963e06e7", "label": "KS / EXX / GW band comparison", "transformation": "generated from archived ABACUS band tables", "source_paths": [ "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "display_priority": "secondary" }, { "role": "figures", "path": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/figures/band_comparison.json", "sha256": "ec0dc26fc4a28f2c86aaf9270dff785cb412fa17443b0eafdaf9e937d520c7c5", "size_bytes": 1108, "original_sha256": "ec0dc26fc4a28f2c86aaf9270dff785cb412fa17443b0eafdaf9e937d520c7c5", "label": "Band figure provenance", "transformation": "generated alongside the band comparison figure", "source_paths": [ "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "display_priority": "secondary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "d80209b15d349c437c3d6cdfb7e43c151d68fc8806527ec2917d44989b821348", "evidence": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/inputs/STRU" }, "recommendation": null, "missing": [ "All-band, empty-state, transferability and current-version acceptance were not established by this audit." ], "source": { "collection": "Published PP/NAO GW benchmark", "repository": "https://github.com/AESM-Group/abacus-librpa-g0w0-nao-pp-benchmarks", "original_repository": "https://github.com/AroundPeking/abacus-librpa-g0w0-nao-pp-benchmarks", "archive_commit": "b17cf8ae97d5a1969397323b29ccf8a4578a6258", "archive_directory": "TABLE/Table_04_GW_comparison/BP__src_k8_shrink_wing", "backup_assets_receipt": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/backup_assets_receipt.json" }, "audit": { "case_role": "paper_table_04_reference", "process_status": "completed_marker_present", "code_identity_status": "historical_identity_incomplete", "complete_runtime_handoff_included": false, "exact_asset_case": false, "paper_gap_ev": 2.018, "paper_difference_abs_ev": 0.012, "commit_resolution": "unique local Git object matching logged prefix", "asset_limitation": "The archived case has no exact PP/NAO payload in the imported source; unresolved aliases are retained for audit only." }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "G0W0", "value": 2.0299457, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/GW_band_spin_1.dat" ], "source_summary_key": "gw_gap_ev" }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "PBE", "value": 1.2896699999999992, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/KS_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 7.1304, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/EXX_band_spin_1.dat", "data/calculations/3d/BP/bp-paper-k8_shrink_wing/figures/band_frontier_metadata.json" ] } ], "paper_values": { "schema_version": 1, "source": { "title": "G0W0 implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks", "document_sha256": "0ca389189baa0218b1667316f610ac20647fbe0b565e503dfd51116f6e17f408", "pdf_page": 16, "table": "IV", "doi": "10.1103/47j8-8kll" }, "evidence": "data/calculations/3d/BP/bp-paper-k8_shrink_wing/results/paper_reported_values.json", "values": { "DFT": { "value": 1.29, "unit": "eV", "precision": 3, "column": "PBE / ABACUS", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" }, "GW": { "value": 2.03, "unit": "eV", "precision": 3, "column": "G0W0@PBE / ABACUS+LibRPA", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" } }, "notes": "论文Table IV没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "bi2se3-abacus-gw-dzp", "dimension": "3d", "material": "Bi2Se3", "formula": "Bi2Se3", "record_type": "band", "workflow": { "frontend": "abacus", "task": "gw" }, "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "1dd0199a0fe5070c6bc440653bfe7a7f002ed380", "abbreviated_commit": "1dd0199", "evidence": [ "data/calculations/3d/Bi2Se3/bi2se3-abacus-gw-dzp/logs/abacus.out" ], "identity_note": "Full commit resolved from the unique deepmodeling/abacus-develop object matching the producer-logged prefix 1dd0199 (committer date identical to the logged build date); 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explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/C/c-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/C/c-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 5.8200899999999995, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/C/c-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/C/c-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. 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All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "C", "run_directory": "librpa-32", "dataset_directory": "dataset/for_librpa-32" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "c-paper-sg15_cs1e-5", "dimension": "3d", "material": "C", "formula": "C", "species": [ { "element": "C", "set_id": "C-SG15-fefb18c3e585", "asset_aliases": { "pp": "C_ONCV_PBE-1.0.upf", "nao": "C_gga_8au_100Ry_3s3p2d.orb", "abf": "C_3s3p2d2f2g_1e-7.abfs" }, "missing_roles": [], "linkage": "matched case assets" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "1dd0199a0fe5070c6bc440653bfe7a7f002ed380", "abbreviated_commit": "1dd0199", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 5.5489936, "unit": "eV", "notes": "Historical reference-bounded result. 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"transformation": "none" }, { "label": "Reader-v1 conversion and historical GW audit receipt", "original_name": "reader_v1_conversion_receipt.json", "original_sha256": "c89bd4c8cf1f331fe9b19a324a1af9e673ca0b89fe6858bd6e6c7dc9b94f1e72", "path": "data/calculations/3d/C/c2048-reader-v1-20260607/results/reader_v1_conversion_receipt.json", "role": "results", "scientific_role": "reader_conversion_receipt", "sha256": "c89bd4c8cf1f331fe9b19a324a1af9e673ca0b89fe6858bd6e6c7dc9b94f1e72", "size_bytes": 3335, "transformation": "none" } ] }, "formula": "C2048", "id": "c2048-reader-v1-20260607", "material": "C", "missing": [ "Raw reader-v1 binary and legacy text eigenvector files are not mirrored in this database.", "1464 high-energy unoccupied states (first at state 19144) have nonfinite QP values in the complete output; the full-spectrum finite-table contract is not satisfied.", "The completed historical run skipped the k-path band structure after band_kpath_info could not be read.", "The historical ABACUS and LibRPA source commit hashes were not retained." ], "properties": [ { "category": "electronic", "definition": "Gamma-point gap on the regular grid; not a global fundamental gap. Computed from finite frontier states in the complete QP output.", "evidence": [ "data/calculations/3d/C/c2048-reader-v1-20260607/results/gw_output_rank0.out", "data/calculations/3d/C/c2048-reader-v1-20260607/results/reader_v1_conversion_receipt.json" ], "key": "sampled_grid_gap_ev", "label": "Sampled Gamma PBE gap", "method": "PBE", "status": "reported", "unit": "eV", "value": 4.28728 }, { "category": "electronic", "definition": "Gamma-point gap on the regular grid; not a global fundamental gap. Computed from finite frontier states (occupied state 4094, unoccupied state 4097) in the complete QP output. 1464 high-energy unoccupied states have nonfinite QP values.", "evidence": [ "data/calculations/3d/C/c2048-reader-v1-20260607/results/gw_output_rank0.out", "data/calculations/3d/C/c2048-reader-v1-20260607/results/reader_v1_conversion_receipt.json" ], "key": "sampled_grid_gap_ev", "label": "Sampled Gamma G0W0 gap", "method": "G0W0", "status": "reported", "unit": "eV", "value": 5.74313 } ], "record_type": "reader_conversion", "schema_version": 1, "scientific_scope": { "associated_gw_run_completed": true, "conversion_record_claims_gw_observable": false, "precise_gap_available": true, "rpa_completed": true, "statement": "This record preserves the Reader-v1 conversion and archives the complete input/output files from the associated G0W0 and RPA calculations on df_dcu. The G0W0 QP output (job 20959369, 256 DCU nodes) yields sampled Gamma PBE gap 4.28728 eV and G0W0 gap 5.74313 eV. 1464 high-energy unoccupied states have nonfinite QP values; the full-spectrum finite-table contract is not satisfied. The RPA correlation energy (job 20918572, 100 DCU nodes) is -418.489 Ha." }, "software": { "abacus": { "abbreviated_commit": null, "commit": null, "evidence": [ "data/calculations/3d/C/c2048-reader-v1-20260607/inputs/abacus_INPUT", "data/calculations/3d/C/c2048-reader-v1-20260607/logs/abacus_stdout.log" ], "missing_reason": "The historical ABACUS source commit and executable hash were not retained.", "source_url": "https://github.com/deepmodeling/abacus-develop" }, "librpa": { "abbreviated_commit": null, "commit": null, "evidence": [ "data/calculations/3d/C/c2048-reader-v1-20260607/results/gw_output_rank0.out", "data/calculations/3d/C/c2048-reader-v1-20260607/results/rpa_output_rank0.out", "data/calculations/3d/C/c2048-reader-v1-20260607/results/reader_v1_conversion_receipt.json" ], "missing_reason": "The historical LibRPA source commit and executable hash were not retained; the output preserves completion markers only.", "source_url": "https://github.com/AESM-Group/LibRPA" } }, "source": { "approval_candidate_sha256": "586159e62c2065b145d08786bcfdd586dbdcb31cca0a7d314e73945beae45188", "collection": "Verified historical Reader-v1 conversion with archived G0W0 and RPA input/output files from df_dcu" }, "species": [], "structure_identity": { "algorithm": "cell-sites-v1", "evidence": "data/calculations/3d/C/c2048-reader-v1-20260607/inputs/STRU", "sha256": "7ce93dd2503c9e5761a935d8ea3f4445f74b494eac27510ca96bbd2de36a8905" }, "summary": { "notes": "Input and output files are archived from df_dcu. G0W0 QP output (job 20959369, 256 DCU nodes): sampled Gamma PBE gap = 4.28728 eV, G0W0 gap = 5.74313 eV. 1464 high-energy unoccupied states have nonfinite QP values. RPA correlation energy (job 20918572, 100 DCU nodes) = -418.489 Ha. 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"data/calculations/3d/C/c2048-rpa-20260614/figures/band_frontier_metadata.json", "sha256": "e8d25ea57f0c811fa2f52fa96d0291ad9c09f4675d0bf2793c17fb7ee8bb348f", "size_bytes": 509, "original_sha256": "e8d25ea57f0c811fa2f52fa96d0291ad9c09f4675d0bf2793c17fb7ee8bb348f", "label": "Frontier display mappings, raw audit and provenance", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [], "display_priority": "primary" } ] }, "formula": "C2048", "id": "c2048-rpa-20260614", "material": "C", "missing": [ "The historical ABACUS and LibRPA source commit hashes were not retained.", "The run's stdout summary file on the production cluster is not separately mirrored in this database; the archived rank-0 output does not print the terminal EcRPA value." ], "performance": { "accelerator_label": "DCU x1/node (100 total)", "accelerators": 100, "cluster_label": "df_dcu", "evidence": [ "data/calculations/3d/C/c2048-rpa-20260614/logs/slurm-20918572.out" ], "mpi_ranks": 100, "nodes": 100, "omp_threads_per_rank": 30, "wall_time_seconds": 9298 }, "properties": [ { "category": "energetic", "definition": "Total RPA correlation energy of the C2048 diamond supercell from the completed direct-Coulomb RPA calculation (job 20918572, 100 DCU nodes). The archived rank-0 output records the completed EcRPA stage and its wall-clock timers; the terminal value was read from the run's stdout summary during the authorized read-only audit of the production cluster in October 2026 and is also preserved in the sibling conversion record's receipt (c2048-reader-v1-20260607).", "evidence": [ "data/calculations/3d/C/c2048-rpa-20260614/results/LibRPA.20918572.out" ], "key": "rpa_correlation_energy", "label": "RPA correlation energy", "method": "RPA", "status": "reported", "unit": "Ha", "value": -418.489041942 } ], "recommendation": null, "record_type": "rpa_energy", "schema_version": 1, "software": { "abacus": { "abbreviated_commit": null, "commit": null, "evidence": [ "data/calculations/3d/C/c2048-rpa-20260614/inputs/INPUT", "data/calculations/3d/C/c2048-rpa-20260614/logs/abacus_stdout.log" ], "missing_reason": "The historical ABACUS source commit and executable hash were not retained.", "source_url": "https://github.com/deepmodeling/abacus-develop" }, "librpa": { "abbreviated_commit": null, "commit": null, "evidence": [ "data/calculations/3d/C/c2048-rpa-20260614/results/LibRPA.20918572.out", "data/calculations/3d/C/c2048-rpa-20260614/logs/slurm-20918572.out" ], "missing_reason": "The historical LibRPA source commit and executable hash were not retained; 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scheduler and threading controls retained" } ], "logs": [ { "label": "slurm-1817756.out", "original_sha256": "c388ea1ea494ba885ab8bcf0e5917887809a89566013fa0761619aa64daf6915", "path": "data/calculations/3d/C/c512-gamma-g0w0-20260519/logs/slurm-1817756.out", "role": "logs", "scientific_role": "runtime_resource_log", "sha256": "e2ab615d52b4d36504136148cbea630d75cdcb5d71b34c463effcc8b777c6b83", "size_bytes": 397, "transformation": "working directory, node hostnames, and executable paths redacted; timing and resource layout retained" } ], "results": [ { "label": "LibRPA.1817756.out", "original_sha256": "0d1f0aedd36c578db2307546749370243660b3f71560f62cd2bff9864b54de5b", "path": "data/calculations/3d/C/c512-gamma-g0w0-20260519/results/LibRPA.1817756.out", "role": "results", "scientific_role": "qp_energy_table", "sha256": "d9a1e1e189e65ccdfd27b60d5c215b44f6149706a0786248074e0c9dc43ad1a3", "size_bytes": 907066, "transformation": "private build paths redacted; complete QP table and successful completion retained" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "741a8c3d810fe5c90d583fe8e8d6341269641473255a03f871eecf95db7dd3e9", "evidence": "data/calculations/3d/C/c512-gamma-g0w0-20260519/inputs/STRU" }, "formula": "C512", "id": "c512-gamma-g0w0-20260519", "material": "C", "missing": [ "Historical full ABACUS and LibRPA source commits were not retained; 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Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/CdS/cds-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/CdS/cds-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 2.0456200000000004, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/CdS/cds-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/CdS/cds-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 2.0456200000000004, "sampled_path_gap_ev": 2.0456200000000004, "exx_gap_ev": 7.3139, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "CdS", "run_directory": "librpa-32", "dataset_directory": "dataset" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "cds-paper-debug", "dimension": "3d", "material": "CdS", "formula": "CdS", "species": [ { "element": "Cd", "set_id": "Cd-ONCV-or-other-recorded-PP-f1384677fa9a", "asset_aliases": { "pp": "Cd.upf", "nao": "Cd_gga_8au_100Ry_6s3p3d2f.orb", "abf": "Cd_8au_6s3p3d2f1g_1e-4.abfs" }, "missing_roles": [], "linkage": "matched case assets" }, { "element": "S", "set_id": "S-ONCV-or-other-recorded-PP-c0e35d75ab6b", "asset_aliases": { "pp": "S.upf", "nao": "S_gga_8au_100Ry_3s3p2d.orb", "abf": "S_8au_3s3p2d1f1g_1e-4.abfs" }, "missing_roles": [], "linkage": "matched case assets" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "23986c1c3b8ffd54a923f8de007f87a91c5fdc57", "abbreviated_commit": "23986c1", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 2.0764497, "unit": "eV", "notes": "Historical reference-bounded result. 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All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/3d/CdS/cds-paper-debug/inputs/INPUT", "sha256": "6475011ff8ee5d14bc51ed5369b38bd610dce6cf06aa615f62de576f14788680", "size_bytes": 587, "original_sha256": "6475011ff8ee5d14bc51ed5369b38bd610dce6cf06aa615f62de576f14788680", "label": "INPUT", "transformation": "none" }, { "role": "inputs", "path": "data/calculations/3d/CdS/cds-paper-debug/inputs/INPUT_nscf", "sha256": "6475011ff8ee5d14bc51ed5369b38bd610dce6cf06aa615f62de576f14788680", "size_bytes": 587, "original_sha256": "6475011ff8ee5d14bc51ed5369b38bd610dce6cf06aa615f62de576f14788680", "label": "INPUT_nscf", "transformation": "none" }, { "role": "inputs", "path": "data/calculations/3d/CdS/cds-paper-debug/inputs/INPUT_scf", "sha256": "89cd34b93f20d125d9d8b2f6a6787cc6f58a9573e901b056206b6f2f68149198", "size_bytes": 703, "original_sha256": 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acceptance were not established by this audit." ], "source": { "collection": "Published PP/NAO GW benchmark", "repository": "https://github.com/AESM-Group/abacus-librpa-g0w0-nao-pp-benchmarks", "original_repository": "https://github.com/AroundPeking/abacus-librpa-g0w0-nao-pp-benchmarks", "archive_commit": "b17cf8ae97d5a1969397323b29ccf8a4578a6258", "archive_directory": "TABLE/Table_04_GW_comparison/CdS__src_debug" }, "audit": { "case_role": "paper_table_04_reference", "process_status": "completed_marker_present", "code_identity_status": "historical_identity_incomplete", "complete_runtime_handoff_included": false, "exact_asset_case": true, "paper_gap_ev": 2.054, "paper_difference_abs_ev": 0.022, "commit_resolution": "unique local Git object matching logged prefix" }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "PBE", "value": 1.1773853, "unit": "eV", "status": "reported", "evidence": [ 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raw data unchanged", "source_paths": [ "data/calculations/3d/GaAs/gaas-jctc-librpa-16/results/KS_band_spin_1.dat", "data/calculations/3d/GaAs/gaas-jctc-librpa-16/inputs/KPT_band", "data/calculations/3d/GaAs/gaas-jctc-librpa-16/logs/librpa.out", "data/calculations/3d/GaAs/gaas-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/GaAs/gaas-jctc-librpa-16/results/GW_band_spin_1.dat" ], "display_priority": "primary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "4e8d9170069c122367ceda8e0c62d9d074cc9aba6d5259f5b8e4becdd2b01c4d", "evidence": "data/calculations/3d/GaAs/gaas-jctc-librpa-16/inputs/geometry.in" }, "computational_scale": { "atom_count": 2, "n_bands": 68, "n_path_kpoints": 210 }, "performance": { "wall_time_seconds": 30503, "nodes": 2, "mpi_ranks": 4, "omp_threads_per_rank": 48, "cluster_label": "unnamed x86 cluster (c03xx compute nodes)", "evidence": [ "data/calculations/3d/GaAs/gaas-jctc-librpa-16/logs/librpa.out" ] }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "PBE", "value": 0.5426900000000003, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/GaAs/gaas-jctc-librpa-16/results/KS_band_spin_1.dat", "data/calculations/3d/GaAs/gaas-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 4.61496, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/GaAs/gaas-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/GaAs/gaas-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 1.3888799999999994, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/GaAs/gaas-jctc-librpa-16/results/GW_band_spin_1.dat", "data/calculations/3d/GaAs/gaas-jctc-librpa-16/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 1.3888799999999994, "sampled_path_gap_ev": 1.3888799999999994, "dft_gap_ev": 0.5426900000000003, "exx_gap_ev": 4.61496, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. 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raw data unchanged", "source_paths": [ "data/calculations/3d/GaN/gan-jctc-librpa-16/results/GW_band_spin_1.dat", "data/calculations/3d/GaN/gan-jctc-librpa-16/inputs/KPT_band", "data/calculations/3d/GaN/gan-jctc-librpa-16/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/GaN/gan-jctc-librpa-16/figures/band_frontier_metadata.json", "sha256": "1f96d7a415f9f333e6686daf9417b498ad0a1344ed3370dc92d313c577738a20", "size_bytes": 588089, "original_sha256": "1f96d7a415f9f333e6686daf9417b498ad0a1344ed3370dc92d313c577738a20", "label": "Frontier display mappings, raw audit and provenance", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/GaN/gan-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/GaN/gan-jctc-librpa-16/inputs/KPT_band", "data/calculations/3d/GaN/gan-jctc-librpa-16/logs/librpa.out", "data/calculations/3d/GaN/gan-jctc-librpa-16/results/GW_band_spin_1.dat" ], "display_priority": "primary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "dbcc7f902bd577c157685b196c7a309afe9a66ec8e126c97f5a948682c5930ae", "evidence": "data/calculations/3d/GaN/gan-jctc-librpa-16/inputs/geometry.in" }, "computational_scale": { "atom_count": 2, "n_bands": 55, "n_path_kpoints": 210 }, "performance": null, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 9.088270000000001, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/GaN/gan-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/GaN/gan-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 2.9756, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/GaN/gan-jctc-librpa-16/results/GW_band_spin_1.dat", "data/calculations/3d/GaN/gan-jctc-librpa-16/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 2.9756, "sampled_path_gap_ev": 2.9756, "exx_gap_ev": 9.088270000000001, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. 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explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/GaN/gan-jctc-librpa-32/results/KS_band_spin_1.dat", "data/calculations/3d/GaN/gan-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 9.088249999999999, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/GaN/gan-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/GaN/gan-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 2.971539999999999, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/GaN/gan-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/GaN/gan-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 2.971539999999999, "sampled_path_gap_ev": 2.971539999999999, "dft_gap_ev": 1.6862400000000006, "exx_gap_ev": 9.088249999999999, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "GaN", "run_directory": "librpa-32", "dataset_directory": "dataset/for_librpa-32" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "gan-paper-pca1e-6", "dimension": "3d", "material": "GaN", "formula": "GaN", "species": [ { "element": "Ga", "set_id": "Ga-ONCV-or-other-recorded-PP-4e73ca717d96", "asset_aliases": { "pp": "Ga.upf", "nao": "Ga_gga_8au_100Ry_6s6p4d2f.orb", "abf": "Ga_str_6s6p4d2f1g_1e-5.abfs" }, "missing_roles": [], "linkage": "matched case assets" }, { "element": "N", "set_id": "N-ONCV-or-other-recorded-PP-cfc055943421", "asset_aliases": { "pp": "N.upf", "nao": "N_gga_8au_100Ry_3s3p2d.orb", "abf": "N_8au_3s3p2d1f1g_1e-5.abfs" }, "missing_roles": [], "linkage": "matched case assets" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "23986c1c3b8ffd54a923f8de007f87a91c5fdc57", "abbreviated_commit": "23986c1", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 2.8570221, "unit": "eV", "notes": "Historical reference-bounded result. 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"source": { "title": "G0W0 implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks", "document_sha256": "0ca389189baa0218b1667316f610ac20647fbe0b565e503dfd51116f6e17f408", "pdf_page": 16, "table": "IV", "doi": "10.1103/47j8-8kll" }, "evidence": "data/calculations/3d/GaP/gap-paper-gw_shrink_chi/results/paper_reported_values.json", "values": { "DFT": { "value": 1.622, "unit": "eV", "precision": 3, "column": "PBE / ABACUS", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" }, "GW": { "value": 2.245, "unit": "eV", "precision": 3, "column": "G0W0@PBE / ABACUS+LibRPA", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" } }, "notes": "论文Table IV没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": 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Not a universal basis recommendation.", "value": 9.87283, "sampled_path_gap_ev": 9.87283, "exx_gap_ev": 17.90645, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. 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the archived RUN_PROVENANCE files carry the executable hash and job identifiers.", "The EcRPA evaluation ran through the archived campaign script compute_st_ecrpa.py rather than a LibRPA binary; no LibRPA executable identity exists for this chain.", "Production-cluster directory names are redacted to /HPC in the archived provenance files.", "The accepted Li2 row is the full32 finite-grid endpoint; basis and box convergence gates were not passed for this chain and the historical PBE basis gate remains failed/not-retested in the campaign ledger." ], "properties": [ { "key": "rpa_dissociation_energy", "label": "RPA dissociation energy", "category": "energetic", "method": "RPA", "unit": "kcal/mol", "status": "reported", "value": 18.944866542590045, "definition": "D_RPA = 2 E_RPA(Li) - E_RPA(Li2) at the production sqrt-Coulomb threshold of the accepted full32 finite-grid endpoint (Li2 160^3, Li 144^3), evaluated from the archived Delta-ST response matrices by the archived eigenvalue-sum campaign script.", "evidence": [ "data/calculations/3d/Li2/li2-delta-st-rpa-20260913/results/molecule_rpa_analysis.json", "data/calculations/3d/Li2/li2-delta-st-rpa-20260913/results/atom_rpa_analysis.json" ] }, { "key": "rpa_correlation_dissociation_energy", "label": "RPA correlation dissociation energy", "category": "energetic", "method": "RPA", "unit": "kcal/mol", "status": "reported", "value": 15.022349029485985, "definition": "Dc = 2 Ec(Li) - Ec(Li2) under the same protocol.", "evidence": [ "data/calculations/3d/Li2/li2-delta-st-rpa-20260913/results/molecule_rpa_analysis.json", "data/calculations/3d/Li2/li2-delta-st-rpa-20260913/results/atom_rpa_analysis.json" ] }, { "key": "rpa_correlation_energy", "label": "Li2 molecule RPA correlation energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -0.2362163505469108, "definition": "RPA correlation energy of the Li2 molecule from the 32-frequency Delta-ST chain on the 160^3 full32 grid.", "evidence": [ "data/calculations/3d/Li2/li2-delta-st-rpa-20260913/results/molecule_rpa_analysis.json" ] }, { "key": "rpa_total_energy", "label": "Li2 molecule RPA total energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -14.952510765641273, "definition": "E0 + EcRPA of the Li2 molecule at the same endpoint.", "evidence": [ "data/calculations/3d/Li2/li2-delta-st-rpa-20260913/results/molecule_rpa_analysis.json" ] }, { "key": "atom_Li_rpa_correlation_energy", "label": "Li atom RPA correlation energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -0.10613835676839217, "definition": "RPA correlation energy of the isolated Li reference atom (integer occupations, 144^3 grid).", "evidence": [ "data/calculations/3d/Li2/li2-delta-st-rpa-20260913/results/atom_rpa_analysis.json" ] }, { "key": "atom_Li_rpa_total_energy", "label": "Li atom RPA total energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -7.461160099541547, "definition": "E0 + EcRPA of the isolated Li reference atom.", "evidence": [ "data/calculations/3d/Li2/li2-delta-st-rpa-20260913/results/atom_rpa_analysis.json" ] } ], "recommendation": null, "record_type": "rpa_energy", "schema_version": 1, "software": { "abacus": { "commit": "fee8bbff0b7e0962d6ac350b2ca4bd2c18eda7a5", "executable_sha256": "b32e9459ddc65dae9274bf6368292bb039a7553a80893b2aba7b1e4df83058f0", "abbreviated_commit": "fee8bbff", "source_url": "https://github.com/AroundPeking/abacus-develop" }, "librpa": { "commit": null, "executable_sha256": null, "abbreviated_commit": null, "source_url": "https://github.com/AESM-Group/LibRPA", "missing_reason": "No LibRPA executable participated: the molecular EcRPA values were evaluated by the archived campaign script compute_st_ecrpa.py (numpy eigenvalue sum) from the ABACUS Delta-ST response matrices." } }, "source": { "collection": "Delta-Sternheimer Li-grid molecular RPA campaign (2026-09-08/13)", "runtime_provenance": "ABACUS Delta-ST response jobs 3332454 (Li2 molecule) and 3332455 (Li atom) on the df_iopcas cluster; 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Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/LiF/lif-jctc-librpa-16/results/KS_band_spin_1.dat", "data/calculations/3d/LiF/lif-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 21.95194, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/LiF/lif-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/LiF/lif-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 13.82489, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/LiF/lif-jctc-librpa-16/results/GW_band_spin_1.dat", "data/calculations/3d/LiF/lif-jctc-librpa-16/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. 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All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "LiF", "run_directory": "librpa-16", "dataset_directory": "dataset" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "lif-jctc-librpa-32", "dimension": "3d", "material": "LiF", "formula": "LiF", "record_type": "band", "workflow": { "frontend": "fhi_aims", "task": "g0w0_band" }, "software": { "fhi_aims": { "source_url": "https://fhi-aims.org", "commit": "8e2fc2584a45c560fe8d192411ef7a108ec4f2a5", "abbreviated_commit": "8e2fc2584", "evidence": [ "data/calculations/3d/LiF/lif-jctc-librpa-32/logs/aims.out" ], "identity_note": "Full commit resolved from the unique object matching the producer-logged prefix 8e2fc2584 in the local FHI-aims clone (upstream master unshallowed); 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explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/LiF/lif-jctc-librpa-32/results/KS_band_spin_1.dat", "data/calculations/3d/LiF/lif-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 21.95194, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/LiF/lif-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/LiF/lif-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 13.833180000000002, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (narrowed frontier window (1,1) path gap after the default window refused): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/LiF/lif-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/LiF/lif-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 13.833180000000002, "sampled_path_gap_ev": 13.833180000000002, "dft_gap_ev": 9.174600000000002, "exx_gap_ev": 21.95194, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "LiF", "run_directory": "librpa-32", "dataset_directory": "dataset" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "lif-paper-jy", "dimension": "3d", "material": "LiF", "formula": "LiF", "species": [ { "element": "Li", "set_id": "Li-SG15-5e465f36f024", "asset_aliases": { "pp": "Li_ONCV_PBE-1.0.upf", "nao": "Li_gga_10au_100Ry_6s2p.orb", "abf": "ORBITAL_10U.abfs" }, "missing_roles": [], "linkage": "matched case assets" }, { "element": "F", "set_id": "F-SG15-09954925fd5e", "asset_aliases": { "pp": "F_ONCV_PBE-1.0.upf", "nao": "F_gga_8au_100Ry_3s3p2d.orb", "abf": "ORBITAL_8U.abfs" }, "missing_roles": [], "linkage": "matched case assets" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "1dd0199a0fe5070c6bc440653bfe7a7f002ed380", "abbreviated_commit": "1dd0199", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 13.9999903, "unit": "eV", "notes": "Historical reference-bounded result. 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identifiers.", "The EcRPA evaluation ran through the archived campaign script compute_st_ecrpa.py rather than a LibRPA binary; no LibRPA executable identity exists for this chain.", "Production-cluster directory names are redacted to /HPC in the archived provenance files.", "The H atom payload of this campaign is the paper-grid rebuild with the same production filename as the 2026-09-06 H2 build but different content; both are archived as separate content-addressed element assets." ], "properties": [ { "key": "rpa_dissociation_energy", "label": "RPA dissociation energy", "category": "energetic", "method": "RPA", "unit": "kcal/mol", "status": "reported", "value": 54.90530442572083, "definition": "D_RPA = E_RPA(Li) + E_RPA(H) - E_RPA(LiH) at the production sqrt-Coulomb threshold of the completed true-d finite-grid chain (LiH 160^3, H 144^3 paper-grid rebuild, Li reused 144^3), evaluated by the archived eigenvalue-sum campaign script.", "evidence": [ 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= (E_atom(Li) + E_atom(H) - E_solid_RPA)/2 per atom of the LiH rocksalt primitive cell, from the FD8 solid chain (30 Ry, 24^3 grid, 16 frequencies, 4x4x4 k/q, full Coulomb, analytic q-averaged head/wing) and the FD8 integer-occupation Li and H atom references.", "evidence": [ "data/calculations/3d/LiH/lih-solid-delta-st-rpa-20260831/logs/lih_cohesive_result_summary.txt" ] }, { "key": "rpa_correlation_energy", "label": "LiH solid RPA correlation energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -0.1614310510093, "definition": "RPA correlation energy of the two-atom LiH primitive cell from the q-averaged Delta-ST response (13 canonical q, 24^3 grid, 16 frequencies).", "evidence": [ "data/calculations/3d/LiH/lih-solid-delta-st-rpa-20260831/logs/lih_cohesive_result_summary.txt" ] }, { "key": "rpa_total_energy", "label": "LiH solid RPA total energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": 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explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/MgO/mgo-jctc-librpa-16/results/KS_band_spin_1.dat", "data/calculations/3d/MgO/mgo-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 14.89137, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/MgO/mgo-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/MgO/mgo-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 7.4812, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. 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raw data unchanged", "source_paths": [ "data/calculations/3d/MgO/mgo-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/MgO/mgo-jctc-librpa-32/inputs/KPT_band", "data/calculations/3d/MgO/mgo-jctc-librpa-32/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/MgO/mgo-jctc-librpa-32/figures/gw_frontier.svg", "sha256": "daa9e3a650c981f81feea0e42c4dd74cad2376635e31873ccadd26e2015ec130", "size_bytes": 34230, "original_sha256": "daa9e3a650c981f81feea0e42c4dd74cad2376635e31873ccadd26e2015ec130", "label": "GW occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/MgO/mgo-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/MgO/mgo-jctc-librpa-32/inputs/KPT_band", "data/calculations/3d/MgO/mgo-jctc-librpa-32/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/MgO/mgo-jctc-librpa-32/figures/band_frontier_metadata.json", "sha256": "c52e68d7ab96501f65c37158aed55635dc8287ed1f4fa1d291b855da12f1bbf4", "size_bytes": 763836, "original_sha256": "c52e68d7ab96501f65c37158aed55635dc8287ed1f4fa1d291b855da12f1bbf4", "label": "Frontier display mappings, raw audit and provenance", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/MgO/mgo-jctc-librpa-32/results/KS_band_spin_1.dat", "data/calculations/3d/MgO/mgo-jctc-librpa-32/inputs/KPT_band", "data/calculations/3d/MgO/mgo-jctc-librpa-32/logs/librpa.out", "data/calculations/3d/MgO/mgo-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/MgO/mgo-jctc-librpa-32/results/GW_band_spin_1.dat" ], "display_priority": "primary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "b10ba80f5a60c22ff504bb4881764ae99d10855921afd505c904a6b036df32c7", "evidence": "data/calculations/3d/MgO/mgo-jctc-librpa-32/inputs/geometry.in" }, "computational_scale": { "atom_count": 2, "n_bands": 43, "n_path_kpoints": 210 }, "performance": { "wall_time_seconds": 118574, "nodes": 2, "mpi_ranks": 4, "omp_threads_per_rank": 48, "cluster_label": "unnamed x86 cluster (c03xx compute nodes)", "evidence": [ "data/calculations/3d/MgO/mgo-jctc-librpa-32/logs/librpa.out" ] }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "PBE", "value": 4.724959999999999, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/MgO/mgo-jctc-librpa-32/results/KS_band_spin_1.dat", "data/calculations/3d/MgO/mgo-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 14.89137, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/MgO/mgo-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/MgO/mgo-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 7.488689999999999, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/MgO/mgo-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/MgO/mgo-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 7.488689999999999, "sampled_path_gap_ev": 7.488689999999999, "dft_gap_ev": 4.724959999999999, "exx_gap_ev": 14.89137, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "MgO", "run_directory": "librpa-32", "dataset_directory": "dataset/for_librpa-32" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "mgo-paper-fix_gap", "dimension": "3d", "material": "MgO", "formula": "MgO", "species": [ { "element": "Mg", "set_id": "Mg-SG15-49e1c0303f21", "asset_aliases": { "pp": "Mg_ONCV_PBE-1.0.upf", "nao": "Mg_gga_10au_100Ry_6s3p2d.orb", "abf": "Mg_6s3p2d2f2g_1e-6.abfs" }, "missing_roles": [], "linkage": "matched case assets" }, { "element": "O", "set_id": "O-SG15-69a1b5d60f18", "asset_aliases": { "pp": "O_ONCV_PBE-1.0.upf", "nao": "O_gga_10au_100Ry_3s3p2d.orb", "abf": "O_3s3p2d2f2g_1e-5.abfs" }, "missing_roles": [], "linkage": "matched case assets" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": "1dd0199a0fe5070c6bc440653bfe7a7f002ed380", "abbreviated_commit": "1dd0199", "evidence": [], "identity_note": "Full commit resolved from the unique local Git object matching the producer-logged prefix; the producer printed only the shortened ID, and executable SHA/source dirtiness were not retained." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 7.3922137, "unit": "eV", "notes": "Historical reference-bounded result. It records a completed archived run and its selected GW gap; it is not a universal PP/NAO recommendation.", "gates": [], "gw_gap_ev": 7.3922137, "exx_gap_ev": 14.740937, "dft_gap_ev": 4.721338, "gap_definition": "LibRPA final printed GW bandgap, historical selected band-path calculation; not a universal PP/NAO accuracy claim", "scientific_status": "historical_reference_bounded_gap_comparison", "scope": "Specific 3D paper geometry, PP/NAO/ABF, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/3d/MgO/mgo-paper-fix_gap/inputs/INPUT", "sha256": "bf31e02a3fdcbd252e10644012fd83bcc67c568896f768a516a896c777853535", "size_bytes": 587, "original_sha256": "bf31e02a3fdcbd252e10644012fd83bcc67c568896f768a516a896c777853535", "label": "INPUT", "transformation": "none" }, { "role": "inputs", "path": "data/calculations/3d/MgO/mgo-paper-fix_gap/inputs/INPUT_nscf", "sha256": "bf31e02a3fdcbd252e10644012fd83bcc67c568896f768a516a896c777853535", "size_bytes": 587, "original_sha256": "bf31e02a3fdcbd252e10644012fd83bcc67c568896f768a516a896c777853535", "label": "INPUT_nscf", "transformation": "none" }, { "role": "inputs", "path": "data/calculations/3d/MgO/mgo-paper-fix_gap/inputs/INPUT_scf", "sha256": "ae3ed9d9fd9033dfab2c3e785d81f60f92df762b98c4d4a88871db16bf25c4eb", "size_bytes": 729, "original_sha256": 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the archived RUN_PROVENANCE files carry the executable hash and job identifiers.", "The EcRPA evaluation ran through the archived campaign script compute_st_ecrpa.py rather than a LibRPA binary; no LibRPA executable identity exists for this chain.", "Production-cluster directory names are redacted to /HPC in the archived provenance files.", "The N2 row is the matched GTH-PBE-q5/QZTP8 finite-grid family (160^3/120^3 grids), not the SG15 convergence endpoint; the paper retains it as an explicitly finite-grid point.", "The auxiliary basis of the N2 chain is a prebuilt ABFS file (N_gth_pbe_q5_qztp8_pca1e-6_naux212.abfs, PCA-generated offline at 1e-6 with 212 channels per atom) declared in the production STRU; the payload bytes are not mirrored locally, and the production INPUT pins rpa_abfs_preorth onsite_coulomb (1e-2) with exx_pca_threshold 10 to bypass in-run PCA regeneration." ], "properties": [ { "key": "rpa_dissociation_energy", "label": "RPA dissociation energy", "category": "energetic", "method": "RPA", "unit": "kcal/mol", "status": "reported", "value": 218.0013808009601, "definition": "D_RPA = 2 E_RPA(N) - E_RPA(N2) at the production sqrt-Coulomb threshold of the matched GTH-PBE-q5/QZTP8 finite-grid family; evaluated from the archived Delta-ST response matrices by the archived eigenvalue-sum campaign script. This is an explicitly finite-grid point, not a certified continuum value.", "evidence": [ "data/calculations/3d/N2/n2-delta-st-rpa-20260913/results/molecule_rpa_analysis.json", "data/calculations/3d/N2/n2-delta-st-rpa-20260913/results/atom_rpa_analysis.json" ] }, { "key": "rpa_correlation_dissociation_energy", "label": "RPA correlation dissociation energy", "category": "energetic", "method": "RPA", "unit": "kcal/mol", "status": "reported", "value": 111.71981670519908, "definition": "Dc = 2 Ec(N) - Ec(N2) under the same finite-grid protocol.", "evidence": [ "data/calculations/3d/N2/n2-delta-st-rpa-20260913/results/molecule_rpa_analysis.json", "data/calculations/3d/N2/n2-delta-st-rpa-20260913/results/atom_rpa_analysis.json" ] }, { "key": "rpa_correlation_energy", "label": "N2 molecule RPA correlation energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -0.6432078561195215, "definition": "RPA correlation energy of the N2 molecule from the 32-frequency Delta-ST chain on the 160^3 paper grid at the 1e-4 sqrt-Coulomb production threshold.", "evidence": [ "data/calculations/3d/N2/n2-delta-st-rpa-20260913/results/molecule_rpa_analysis.json" ] }, { "key": "rpa_total_energy", "label": "N2 molecule RPA total energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -20.08393594601398, "definition": "E0 + EcRPA of the N2 molecule at the same endpoint.", "evidence": [ "data/calculations/3d/N2/n2-delta-st-rpa-20260913/results/molecule_rpa_analysis.json" ] }, { "key": "atom_N_rpa_correlation_energy", "label": "N atom RPA correlation energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -0.23258549780259066, "definition": "RPA correlation energy of the isolated N reference atom (integer occupations, 120^3 grid).", "evidence": [ "data/calculations/3d/N2/n2-delta-st-rpa-20260913/results/atom_rpa_analysis.json" ] }, { "key": "atom_N_rpa_total_energy", "label": "N atom RPA total energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -9.868264316080976, "definition": "E0 + EcRPA of the isolated N reference atom.", "evidence": [ "data/calculations/3d/N2/n2-delta-st-rpa-20260913/results/atom_rpa_analysis.json" ] } ], "recommendation": null, "record_type": "rpa_energy", "schema_version": 1, "software": { "abacus": { "commit": "fee8bbff0b7e0962d6ac350b2ca4bd2c18eda7a5", "executable_sha256": "b32e9459ddc65dae9274bf6368292bb039a7553a80893b2aba7b1e4df83058f0", "abbreviated_commit": "fee8bbff", "source_url": "https://github.com/AroundPeking/abacus-develop" }, "librpa": { "commit": null, "executable_sha256": null, "abbreviated_commit": null, "source_url": "https://github.com/AESM-Group/LibRPA", "missing_reason": "No LibRPA executable participated: the molecular EcRPA values were evaluated by the archived campaign script compute_st_ecrpa.py (numpy eigenvalue sum) from the ABACUS Delta-ST response matrices." } }, "source": { "collection": "Delta-Sternheimer paper-grid molecular RPA campaign (2026-09-13)", "runtime_provenance": "ABACUS Delta-ST response jobs 3336374 (N2 molecule) and 3336376 (N atom) on the df_iopcas cluster; 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All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "NaCl", "run_directory": "librpa-32", "dataset_directory": "dataset/for_librpa-32" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } }, { "schema_version": 1, "id": "nacl-paper-sg15", "dimension": "3d", "material": "NaCl", "formula": "NaCl", "species": [ { "element": "Na", "set_id": "Na-backup-38e952bce1a4ad18518c13075c6742ff645c2a24346b37c9f3a3c6a983b66281", "asset_aliases": { "pp": "Na_ONCV_PBE-1.0.upf", "nao": "Na_gga_10au_100Ry_6s3p2d.orb", "abf": "Na_6s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "Na-PP-unresolved-ca34912849fe", "source_receipt": "data/calculations/3d/NaCl/nacl-paper-sg15/results/backup_assets_receipt.json" }, { "element": "Cl", "set_id": "Cl-backup-69587b42af54b0cddabdcecfaa7cbc041743898252ed6d10e237cb233e21b3f8", "asset_aliases": { "pp": "Cl_ONCV_PBE-1.0.upf", "nao": "Cl_gga_8au_100Ry_3s3p2d.orb", "abf": "Cl_8au3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "original-path backup association; not a runtime sealed asset manifest", "previous_set_id": "Cl-PP-unresolved-264140e3d907", "source_receipt": "data/calculations/3d/NaCl/nacl-paper-sg15/results/backup_assets_receipt.json" } ], "software": { "abacus": { "source_url": "https://github.com/AroundPeking/abacus-develop", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full producer commit not recorded in the imported evidence", "identity_note": "The imported producer log did not contain a resolvable full commit ID." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "evidence": [], "missing_reason": "full LibRPA commit not recorded in the imported evidence", "identity_note": "The historical LibRPA output did not retain a usable full source commit or executable SHA." } }, "summary": { "observable": "G0W0 gap", "value": 7.8322402, "unit": "eV", "notes": "Historical reference-bounded result. 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unresolved aliases are retained for audit only." }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "G0W0", "value": 7.8322402, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/NaCl/nacl-paper-sg15/results/GW_band_spin_1.dat" ], "source_summary_key": "gw_gap_ev" }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "PBE", "value": 5.0877099999999995, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/NaCl/nacl-paper-sg15/results/KS_band_spin_1.dat", "data/calculations/3d/NaCl/nacl-paper-sg15/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 13.36155, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/NaCl/nacl-paper-sg15/results/EXX_band_spin_1.dat", "data/calculations/3d/NaCl/nacl-paper-sg15/figures/band_frontier_metadata.json" ] } ], "paper_values": { "schema_version": 1, "source": { "title": "G0W0 implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks", "document_sha256": "0ca389189baa0218b1667316f610ac20647fbe0b565e503dfd51116f6e17f408", "pdf_page": 16, "table": "IV", "doi": "10.1103/47j8-8kll" }, "evidence": "data/calculations/3d/NaCl/nacl-paper-sg15/results/paper_reported_values.json", "values": { "DFT": { "value": 5.088, "unit": "eV", "precision": 3, "column": "PBE / ABACUS", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" }, "GW": { "value": 7.832, "unit": "eV", "precision": 3, "column": "G0W0@PBE / ABACUS+LibRPA", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" } }, "notes": "论文Table IV没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.abacus.identity: full immutable commit or executable SHA-256 is required", "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "naf-jctc-aims-gw", "dimension": "3d", "material": "NaF", "formula": "NaF", "record_type": "band", "workflow": { "frontend": "fhi_aims", "task": "gw" }, "software": { "fhi_aims": { "source_url": "https://fhi-aims.org", "commit": "8e2fc2584a45c560fe8d192411ef7a108ec4f2a5", "abbreviated_commit": "8e2fc2584", "evidence": [ "data/calculations/3d/NaF/naf-jctc-aims-gw/logs/aims.out" ], "identity_note": "Full commit resolved from the unique object matching the producer-logged prefix 8e2fc2584 in the local FHI-aims clone (upstream master unshallowed); 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assembled into one file without modifying any field", "scientific_role": "slurm_sacct_elapsed_log" } ], "figures": [] }, "formula": "Si2", "id": "si-delta-st-rpa-20260824", "material": "Si", "missing": [ "The ABACUS executable identity of the 2026-08-12 Si atom reference campaign was not retained locally; the accepted atom endpoint is preserved in the archived campaign CSV. The solid production chain identity is archived in full.", "The per-q GRID_RESULT_SUMMARY files remain on the production cluster; the archived campaign CSVs carry the accepted values and job identifiers.", "The performance block records the slowest canonical-q response job of the accepted endpoint (21736094, 10:11:17 on 48 nodes) together with the head/wing and LibRPA q-averaged postprocessing walls, from sacct output captured live during the campaign and archived as a verbatim excerpt; no single wall clock exists for the full multi-q chain." ], "properties": [ { "key": "rpa_cohesive_energy", "label": "RPA cohesive energy", "category": "energetic", "method": "RPA", "unit": "eV/atom", "status": "reported", "value": 4.434928194566, "definition": "E_coh = (2 E_atom - E_solid_RPA)/2 per Si atom of the diamond primitive cell at a = 5.400 A, from the accepted 35^3 FD8 confirmation endpoint (job 21745245; the 15/24/30^3 curve points are archived in the same grid-convergence table) and the FD8 Gamma-only Si atom reference.", "evidence": [ "data/calculations/3d/Si/si-delta-st-rpa-20260824/results/si_c_cohesive_comparison.csv", "data/calculations/3d/Si/si-delta-st-rpa-20260824/results/solid_grid_convergence.csv" ] }, { "key": "rpa_correlation_energy", "label": "Si solid RPA correlation energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -0.4480020118325, "definition": "RPA correlation energy of the two-atom diamond primitive cell from the q-averaged Delta-ST response (13 canonical q, analytic head/wing, 12 GreenX frequencies, 35^3 grid).", "evidence": [ "data/calculations/3d/Si/si-delta-st-rpa-20260824/results/solid_grid_convergence.csv" ] }, { "key": "rpa_total_energy", "label": "Si solid RPA total energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -8.036741350671578, "definition": "E0 + EcRPA of the two-atom diamond primitive cell at the same endpoint.", "evidence": [ "data/calculations/3d/Si/si-delta-st-rpa-20260824/results/solid_grid_convergence.csv" ] }, { "key": "atom_Si_rpa_correlation_energy", "label": "Si atom RPA correlation energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -0.1672105873514, "definition": "RPA correlation energy of the isolated Si reference atom (Gamma-only, integer occupations, 12 frequencies, PCA 1e-6).", "evidence": [ "data/calculations/3d/Si/si-delta-st-rpa-20260824/results/si_atom_convergence.csv" ] }, { "key": "atom_Si_rpa_total_energy", "label": "Si atom RPA total energy", "category": "energetic", "method": "RPA", "unit": "Ha", "status": "reported", "value": -3.855390070287799, "definition": "E0 + EcRPA of the isolated Si reference atom.", "evidence": [ "data/calculations/3d/Si/si-delta-st-rpa-20260824/results/si_atom_convergence.csv" ] } ], "recommendation": null, "record_type": "rpa_energy", "schema_version": 1, "software": { "abacus": { "commit": "e5ef955dbc5b06f59a9d335348cb05634cd9d1d3", "executable_sha256": "c1eb5003b374f97980ef1423260cfbb483f95b17ee290681182e640bdfa7a8b1", "abbreviated_commit": "e5ef955d", "source_url": "https://github.com/AroundPeking/abacus-develop" }, "librpa": { "commit": "998eeb9c6191ff0c2731622fcc4a5c9d5a2e53c8", "executable_sha256": "6023c1b28df9fa3d24bbd55cd71ed0bd7731e474f67e3e8dc7e7de4300535436", "abbreviated_commit": "998eeb9c", "source_url": "https://github.com/AESM-Group/LibRPA" } }, "source": { "collection": "Delta-Sternheimer Si diamond grid-convergence campaign (2026-08-23/24)", "runtime_provenance": "Accepted 35^3 confirmation endpoint from LibRPA q-averaged job 21745245 on df_dcu (head/wing input job 21745243); 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raw data unchanged", "source_paths": [ "data/calculations/3d/Si/si-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/Si/si-jctc-librpa-16/inputs/KPT_band", "data/calculations/3d/Si/si-jctc-librpa-16/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/Si/si-jctc-librpa-16/figures/gw_frontier.svg", "sha256": "989287b0af336226c9528c94887dfb8611a63e0f83aea91b8516ac026d6505d8", "size_bytes": 34549, "original_sha256": "989287b0af336226c9528c94887dfb8611a63e0f83aea91b8516ac026d6505d8", "label": "GW occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/Si/si-jctc-librpa-16/results/GW_band_spin_1.dat", "data/calculations/3d/Si/si-jctc-librpa-16/inputs/KPT_band", "data/calculations/3d/Si/si-jctc-librpa-16/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/Si/si-jctc-librpa-16/figures/band_frontier_metadata.json", "sha256": "beb2f7110c929068d9eff52cd394ba3372512337b5366c552376db8e2cf17240", "size_bytes": 912386, "original_sha256": "beb2f7110c929068d9eff52cd394ba3372512337b5366c552376db8e2cf17240", "label": "Frontier display mappings, raw audit and provenance", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/Si/si-jctc-librpa-16/results/KS_band_spin_1.dat", "data/calculations/3d/Si/si-jctc-librpa-16/inputs/KPT_band", "data/calculations/3d/Si/si-jctc-librpa-16/logs/librpa.out", "data/calculations/3d/Si/si-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/Si/si-jctc-librpa-16/results/GW_band_spin_1.dat" ], "display_priority": "primary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "a6e163ca52d82a0254695a8fae00ae6dd26a41e4f67acb21516f6633614c36b9", "evidence": "data/calculations/3d/Si/si-jctc-librpa-16/inputs/geometry.in" }, "computational_scale": { "atom_count": 2, "n_bands": 50, "n_path_kpoints": 210 }, "performance": null, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "PBE", "value": 0.5758099999999997, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/Si/si-jctc-librpa-16/results/KS_band_spin_1.dat", "data/calculations/3d/Si/si-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 5.3979099999999995, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/Si/si-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/Si/si-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 1.0792100000000007, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/Si/si-jctc-librpa-16/results/GW_band_spin_1.dat", "data/calculations/3d/Si/si-jctc-librpa-16/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 1.0792100000000007, "sampled_path_gap_ev": 1.0792100000000007, "dft_gap_ev": 0.5758099999999997, "exx_gap_ev": 5.3979099999999995, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "Si", "run_directory": "librpa-16", "dataset_directory": "dataset/for_librpa-16" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.fhi_aims.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "si-jctc-librpa-32", "dimension": "3d", "material": "Si", "formula": "Si", "record_type": "band", "workflow": { "frontend": "fhi_aims", "task": "g0w0_band" }, "software": { "fhi_aims": { "source_url": "https://fhi-aims.org", "commit": "8e2fc2584a45c560fe8d192411ef7a108ec4f2a5", "abbreviated_commit": "8e2fc2584", "evidence": [ "data/calculations/3d/Si/si-jctc-librpa-32/logs/aims.out" ], "identity_note": "Full commit resolved from the unique object matching the producer-logged prefix 8e2fc2584 in the local FHI-aims clone (upstream master unshallowed); the producer printed only the shortened ID." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": "6dc9b9074704d92bad4b24264a17cc6e6456adbf", "abbreviated_commit": null, "evidence": [ "data/calculations/3d/Si/si-jctc-librpa-32/logs/librpa.out" ], "identity_note": "The archived LibRPA.out prints the full 40-hex source hash on branch develop_backup_before_soc (v0.4.0, whose QPE-solver NaN bug is documented in the supporting-data README)." } }, "species": [ { "element": "Si", "set_id": "Si-aims-jctc-288949ba3a71", "missing_roles": [], "linkage": "byte-exact control.in inline species block hash-matched to the registered species_defaults payload" } ], "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/3d/Si/si-jctc-librpa-32/inputs/control.in", "sha256": "afadfe423642e3f4367dc13582883b3df0147c22632741f81bbb159c3b02248c", "size_bytes": 3627, "original_sha256": "afadfe423642e3f4367dc13582883b3df0147c22632741f81bbb159c3b02248c", "label": "FHI-aims control.in (dataset generation, dataset/for_librpa-32)", "scientific_role": "aims_control_input", "transformation": "none", "original_name": "control.in" }, { "role": "inputs", "path": "data/calculations/3d/Si/si-jctc-librpa-32/inputs/geometry.in", "sha256": "bb76896a2598f69fab19b22b77dfe1e4bbfeb1ffc638bb57c33db9479ffd2113", "size_bytes": 339, "original_sha256": "bb76896a2598f69fab19b22b77dfe1e4bbfeb1ffc638bb57c33db9479ffd2113", "label": "FHI-aims geometry.in (dataset generation, dataset/for_librpa-32)", "scientific_role": "aims_geometry_input", "transformation": "none", "original_name": "geometry.in" }, { "role": "inputs", "path": "data/calculations/3d/Si/si-jctc-librpa-32/inputs/librpa.in", "sha256": "d079de892da32be6db5724f9eef860173f198477ae27546626024f3ac8347b53", "size_bytes": 160, "original_sha256": "d079de892da32be6db5724f9eef860173f198477ae27546626024f3ac8347b53", "label": "LibRPA g0w0_band input (32-point grid)", "scientific_role": "librpa_g0w0_input", "transformation": "none", "original_name": "librpa.in" }, { "role": "inputs", "path": "data/calculations/3d/Si/si-jctc-librpa-32/inputs/KPT_band", "sha256": "b451f7fee88e5583337d9c66f0f2dd02d0559ef9a6e1af670a9379e77259a31a", "size_bytes": 611, "original_sha256": "b451f7fee88e5583337d9c66f0f2dd02d0559ef9a6e1af670a9379e77259a31a", "label": "Derived band-path KPT (inclusive segments)", "scientific_role": "aims_kpt_band_derived", "transformation": "derived Line-mode KPT from the archived control.in output band segment definitions; 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Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/Si/si-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/Si/si-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. 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"data/calculations/3d/SiC/sic-paper-pca1e-6/results/EXX_band_spin_1.dat", "data/calculations/3d/SiC/sic-paper-pca1e-6/results/GW_band_spin_1.dat" ], "display_priority": "secondary" }, { "role": "figures", "path": "data/calculations/3d/SiC/sic-paper-pca1e-6/figures/band_comparison.json", "sha256": "f9e1b57fed9c7ec2921bf90ee6a3707d337b2b49dfa139da910d19d0fa6a270d", "size_bytes": 1591, "original_sha256": "f9e1b57fed9c7ec2921bf90ee6a3707d337b2b49dfa139da910d19d0fa6a270d", "label": "Band figure provenance", "transformation": "generated alongside the band comparison figure", "source_paths": [ "data/calculations/3d/SiC/sic-paper-pca1e-6/results/KS_band_spin_1.dat", "data/calculations/3d/SiC/sic-paper-pca1e-6/results/EXX_band_spin_1.dat", "data/calculations/3d/SiC/sic-paper-pca1e-6/results/GW_band_spin_1.dat" ], "display_priority": "secondary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "4ec5d6ea31fd80e35d65da7559966e6a17ed43eb4abb729854789dbbb5a2f9a2", "evidence": "data/calculations/3d/SiC/sic-paper-pca1e-6/inputs/STRU" }, "recommendation": null, "missing": [ "All-band, empty-state, transferability and current-version acceptance were not established by this audit." ], "source": { "collection": "Published PP/NAO GW benchmark", "repository": "https://github.com/AESM-Group/abacus-librpa-g0w0-nao-pp-benchmarks", "original_repository": "https://github.com/AroundPeking/abacus-librpa-g0w0-nao-pp-benchmarks", "archive_commit": "b17cf8ae97d5a1969397323b29ccf8a4578a6258", "archive_directory": "TABLE/Table_04_GW_comparison/SiC__src_pca1e-6" }, "audit": { "case_role": "paper_table_04_reference", "process_status": "completed_marker_present", "code_identity_status": "historical_identity_incomplete", "complete_runtime_handoff_included": false, "exact_asset_case": true, "paper_gap_ev": 2.472, "paper_difference_abs_ev": 0.217, "commit_resolution": "unique local Git object matching logged prefix" }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "PBE", "value": 1.3726744, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/SiC/sic-paper-pca1e-6/results/KS_band_spin_1.dat" ], "source_summary_key": "dft_gap_ev" }, { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "EXX", "value": 8.056096, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/SiC/sic-paper-pca1e-6/results/EXX_band_spin_1.dat" ], "source_summary_key": "exx_gap_ev" }, { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "G0W0", "value": 2.255323, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/SiC/sic-paper-pca1e-6/results/GW_band_spin_1.dat" ], "source_summary_key": "gw_gap_ev" } ], "paper_values": { "schema_version": 1, "source": { "title": "G0W0 implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks", "document_sha256": "0ca389189baa0218b1667316f610ac20647fbe0b565e503dfd51116f6e17f408", "pdf_page": 16, "table": "IV", "doi": "10.1103/47j8-8kll" }, "evidence": "data/calculations/3d/SiC/sic-paper-pca1e-6/results/paper_reported_values.json", "values": { "DFT": { "value": 1.373, "unit": "eV", "precision": 3, "column": "PBE / ABACUS", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" }, "GW": { "value": 2.255, "unit": "eV", "precision": 3, "column": "G0W0@PBE / ABACUS+LibRPA", "scope": "论文Table IV的ABACUS PBE和ABACUS+LibRPA G0W0@PBE主列；不是FHI-aims参考列，也不替代归档path谱或证明其全谱验收。" } }, "notes": "论文Table IV没有EXX主列；EXX仍为historical archive/path归档运行值，保留原始谱、properties及summary，不标为paper benchmark，也不补零。" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "incomplete", "issues": [ "software.librpa.identity: full immutable commit or executable SHA-256 is required" ] } }, { "schema_version": 1, "id": "zno-abacus-gw-sg15", "material": "ZnO", "formula": "ZnO", "dimension": "3d", "record_type": "band", "workflow": { "frontend": "abacus", "task": "gw" }, "source": { "collection": "ZnO cut-Coulomb EXX diagnostic (zno_cut_coulomb_exx_diagnostic)", "provenance_directory": "data/provenance/zno-diagnostic-replacement-20261016", "material_directory": "ZnO", "run_directory": "sg15_k8_fig2_path_20260802", "replaces": "KS HPC GW backup run (compute_backup_review_20260514_ks_iopcas_ghj ZnO/gw/sg15, 121-point path) superseded by owner directive on 2026-10-16" }, "species": [ { "element": "Zn", "set_id": "Zn-ks-backup-gw-264a08e95623", "asset_aliases": { "pp": "Zn_ONCV_PBE-1.0.upf", "nao": "Zn_gga_10au_100Ry_6s3p3d2f.orb", "abf": "Zn_6s3p3d2f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "matched case assets" }, { "element": "O", "set_id": "O-ks-backup-gw-0451062ba5e3", "asset_aliases": { "pp": "O_ONCV_PBE-1.0.upf", "nao": "O_gga_8au_100Ry_3s3p2d.orb", "abf": "O_3s3p2d1f1g_pca1e-6.abfs" }, "missing_roles": [], "linkage": "matched case assets" } ], "basis_candidates": [], "software": { "abacus": { "source_url": "https://github.com/deepmodeling/abacus-develop", "commit": null, "abbreviated_commit": null, "evidence": [ "data/calculations/3d/ZnO/zno-abacus-gw-sg15/logs/abacus.out" ], "missing_reason": "The producer ABACUS log (v3.9.0.25) printed 'Commit: unknown'; no hash or executable SHA was retained.", "identity_note": "ABACUS build identity was not recorded by the producer." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": null, "abbreviated_commit": null, "executable_sha256": "9955a025e7b8df3245089e213a182beabbe4107f69c0a6d25f6f76564e6bdab2", "evidence": [ "data/calculations/3d/ZnO/zno-abacus-gw-sg15/logs/librpa.out" ], "identity_note": "LibRPA executable SHA-256 recorded from the retained producer provenance (chi0_main.exe.kgrid-canonical-v1, LibRPA-zno-exx-fullmatrix build); the source commit was not printed by the producer." } }, "computational_scale": { "atom_count": 2, "n_bands": 66, "n_path_kpoints": 161 }, "nodes": 4, "cpus": 160, "elapsed_seconds": 35466, "cluster_label": "Xeon Platinum 8163 x2", "accelerators": null, "accelerator_label": null, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "f5d9e30ee44cb5c5a140ebebc15e5bd357b2421dd6797ae28603163968c437be", "evidence": "data/calculations/3d/ZnO/zno-abacus-gw-sg15/inputs/STRU" }, "summary": { "observable": "G0W0 gap", "value": 1.92153, "unit": "eV", "gw_gap_ev": 1.92153, "exx_gap_ev": 8.57826, "dft_gap_ev": 0.73254, "gap_definition": "Producer-accepted analysis of the 161-point W-L-Lambda-Gamma-Delta-X-Z-W-K path: G0W0 Gamma-point direct gap (valence-triplet top band 11 at 8.89423 eV, conduction band 14 at 10.81576 eV, both path edges at Gamma); diagonal-EXX minimum local gap 8.57826 eV at path point 64 on the Gamma-Delta segment with the Gamma-point local EXX gap 9.76976 eV; PBE path gap 0.73254 eV with edges at Gamma.", "notes": "df HPC path-only continuation of the validated SG15 8x8x8 source-mesh workflow (ABACUS band NSCF job 2487981 then LibRPA g0w0_band job 2487982, full-Coulomb EXX, nfreq 16, 66 bands with ABFS_ORBITAL pca1e-6) on the zincblende 2-atom primitive cell, spin-unpolarized; exported band tables carry uniform 2/161 k-weighted occupations for the 13 occupied bands (Z_val 20+6 over two spins). The scheduler marked the GW job FAILED on a post-run NaN gate, while LibRPA itself printed 'libRPA finished successfully' and the GW table is finite for bands 1-18; 33 higher-band NaN entries are retained and excluded from band-edge claims. A k12 mesh check differs by about 48.4 meV, so the gap is inside a small grid-change window but not all-numerical-parameter converged. Replaces the earlier 121-point KS HPC backup run per owner directive.", "gates": [], "scope": "Specific 3D geometry, SG15 v1.0 PP/NAO/ABF, k8 source mesh, 161-point path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "PBE", "value": 0.73254, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/ZnO/zno-abacus-gw-sg15/results/KS_band_spin_1.dat", "data/calculations/3d/ZnO/zno-abacus-gw-sg15/results/summary.json" ], "definition": "PBE path gap on the 161-point W-L-Lambda-Gamma-Delta-X-Z-W-K path; valence and conduction path edges both at Gamma (direct).", "source_summary_key": "dft_gap_ev" }, { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "EXX", "value": 8.57826, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/ZnO/zno-abacus-gw-sg15/results/EXX_band_spin_1.dat", "data/calculations/3d/ZnO/zno-abacus-gw-sg15/results/summary.json" ], "definition": "Minimum local (same-k) diagonal-EXX gap along the 161-point path, at path point 64 on the Gamma-Delta segment: lowest conduction band minus the local top of the occupied 11-13 manifold. The Gamma-point local EXX gap is 9.76976 eV and the path-resolved global VBM-CBM separation is 9.18724 eV (indirect); the exchange correction moves the path minimum off Gamma, matching the VASP qualitative conclusion in the source brief.", "source_summary_key": "exx_gap_ev" }, { "key": "band_gap", "category": "electronic", "label": "Band gap", "method": "G0W0", "value": 1.92153, "unit": "eV", "status": "reported", "evidence": [ "data/calculations/3d/ZnO/zno-abacus-gw-sg15/results/GW_band_spin_1.dat", "data/calculations/3d/ZnO/zno-abacus-gw-sg15/results/summary.json" ], "definition": "G0W0 Gamma-point direct gap: valence-triplet top (band 11, 8.89423 eV) and conduction band 14 (10.81576 eV) both at Gamma, so this is also the path fundamental; derived from finite bands 1-18 only.", "source_summary_key": "gw_gap_ev" } ], "missing": [ "All-band, empty-state, transferability and current-version acceptance were not established by this audit.", "GW high bands 19-66 contain 33 retained NaN 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explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/ZnO/zno-jctc-librpa-16/results/KS_band_spin_1.dat", "data/calculations/3d/ZnO/zno-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 9.012319999999999, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/ZnO/zno-jctc-librpa-16/results/EXX_band_spin_1.dat", "data/calculations/3d/ZnO/zno-jctc-librpa-16/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 1.9572600000000007, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. 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raw data unchanged", "source_paths": [ "data/calculations/3d/ZnO/zno-jctc-librpa-32/results/KS_band_spin_1.dat", "data/calculations/3d/ZnO/zno-jctc-librpa-32/inputs/KPT_band", "data/calculations/3d/ZnO/zno-jctc-librpa-32/logs/librpa.out", "data/calculations/3d/ZnO/zno-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/ZnO/zno-jctc-librpa-32/results/GW_band_spin_1.dat" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/ZnO/zno-jctc-librpa-32/figures/gw_restricted_gap_provenance.json", "sha256": "abb878ae24fcea8761555716a74179464706913535ea426d0c11c43a3cba658e", "size_bytes": 767, "original_sha256": "abb878ae24fcea8761555716a74179464706913535ea426d0c11c43a3cba658e", "label": "GW restricted gap finite-entry provenance", "transformation": "derived exclusions diagnostics for the restricted GW sampled path gap", "source_paths": [ "data/calculations/3d/ZnO/zno-jctc-librpa-32/results/GW_band_spin_1.dat" ], "display_priority": "secondary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "d5b2a73c55808535c545a72b406e400320efd0dc8676dc476a0a36f7cbea7987", "evidence": "data/calculations/3d/ZnO/zno-jctc-librpa-32/inputs/geometry.in" }, "computational_scale": { "atom_count": 2, "n_bands": 55, "n_path_kpoints": 210 }, "performance": { "wall_time_seconds": 171340, "nodes": 4, "mpi_ranks": 16, "omp_threads_per_rank": 24, "cluster_label": "unnamed x86 cluster (c03xx compute nodes)", "evidence": [ "data/calculations/3d/ZnO/zno-jctc-librpa-32/logs/librpa.out" ] }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "PBE", "value": 0.6797199999999997, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/ZnO/zno-jctc-librpa-32/results/KS_band_spin_1.dat", "data/calculations/3d/ZnO/zno-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 9.012319999999999, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/ZnO/zno-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/ZnO/zno-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 2.02215, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (finite-entry restricted path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/ZnO/zno-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/ZnO/zno-jctc-librpa-32/figures/band_frontier_metadata.json", "data/calculations/3d/ZnO/zno-jctc-librpa-32/figures/gw_restricted_gap_provenance.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 2.02215, "sampled_path_gap_ev": 2.02215, "dft_gap_ev": 0.6797199999999997, "exx_gap_ev": 9.012319999999999, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. 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Not a universal basis recommendation.", "value": 3.28494, "sampled_path_gap_ev": 3.28494, "exx_gap_ev": 9.57231, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. 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the producer printed only the shortened ID." }, "librpa": { "source_url": "https://github.com/AESM-Group/LibRPA", "commit": "6dc9b9074704d92bad4b24264a17cc6e6456adbf", "abbreviated_commit": null, "evidence": [ "data/calculations/3d/ZnS/zns-jctc-librpa-32/logs/librpa.out" ], "identity_note": "The archived LibRPA.out prints the full 40-hex source hash on branch develop_backup_before_soc (v0.4.0, whose QPE-solver NaN bug is documented in the supporting-data README)." } }, "species": [ { "element": "S", "set_id": "S-aims-jctc-2c6948f4cefe", "missing_roles": [], "linkage": "byte-exact control.in inline species block hash-matched to the registered species_defaults payload" }, { "element": "Zn", "set_id": "Zn-aims-jctc-ae08f72859b6", "missing_roles": [], "linkage": "byte-exact control.in inline species block hash-matched to the registered species_defaults payload" } ], "files": { "inputs": [ { "role": "inputs", "path": "data/calculations/3d/ZnS/zns-jctc-librpa-32/inputs/control.in", "sha256": "920788bfdeb04180455c81ec19e5dce2db2dabbf37993711eed1a1d6495403ef", "size_bytes": 5840, "original_sha256": "920788bfdeb04180455c81ec19e5dce2db2dabbf37993711eed1a1d6495403ef", "label": "FHI-aims control.in (dataset generation, dataset)", "scientific_role": "aims_control_input", "transformation": "none", "original_name": "control.in" }, { "role": "inputs", "path": "data/calculations/3d/ZnS/zns-jctc-librpa-32/inputs/geometry.in", "sha256": "79f241911ab00c1a9b470a6d64070698f16c99abc561bde531ed775292abe46b", "size_bytes": 337, "original_sha256": "79f241911ab00c1a9b470a6d64070698f16c99abc561bde531ed775292abe46b", "label": "FHI-aims geometry.in (dataset generation, dataset)", "scientific_role": "aims_geometry_input", "transformation": "none", "original_name": "geometry.in" }, { "role": "inputs", "path": "data/calculations/3d/ZnS/zns-jctc-librpa-32/inputs/librpa.in", "sha256": "8244a0eee257d77dab74dc997f2574b097699034eee1bdde517f793c3a684e21", "size_bytes": 177, "original_sha256": "8244a0eee257d77dab74dc997f2574b097699034eee1bdde517f793c3a684e21", "label": "LibRPA g0w0_band input (32-point grid)", "scientific_role": "librpa_g0w0_input", "transformation": "none", "original_name": "librpa.in" }, { "role": "inputs", "path": "data/calculations/3d/ZnS/zns-jctc-librpa-32/inputs/KPT_band", "sha256": "b451f7fee88e5583337d9c66f0f2dd02d0559ef9a6e1af670a9379e77259a31a", "size_bytes": 611, "original_sha256": "b451f7fee88e5583337d9c66f0f2dd02d0559ef9a6e1af670a9379e77259a31a", "label": "Derived band-path KPT (inclusive segments)", "scientific_role": "aims_kpt_band_derived", "transformation": "derived Line-mode KPT from the archived control.in output band segment definitions; 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scientific values retained", "original_name": "LibRPA.out" } ], "figures": [ { "role": "figures", "path": "data/calculations/3d/ZnS/zns-jctc-librpa-32/figures/exx_frontier.svg", "sha256": "fd1ce8f11ec747f9f110d862a003c3a33fceb88ab0d7b7b3dc5e7f4bec81fb0b", "size_bytes": 34469, "original_sha256": "fd1ce8f11ec747f9f110d862a003c3a33fceb88ab0d7b7b3dc5e7f4bec81fb0b", "label": "EXX occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/ZnS/zns-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/ZnS/zns-jctc-librpa-32/inputs/KPT_band", "data/calculations/3d/ZnS/zns-jctc-librpa-32/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/ZnS/zns-jctc-librpa-32/figures/gw_frontier.svg", "sha256": "63b8a5d6601b264ffe970c17051197c6e6c903aa0cf20daf3325f64a31217d4f", "size_bytes": 34783, "original_sha256": "63b8a5d6601b264ffe970c17051197c6e6c903aa0cf20daf3325f64a31217d4f", "label": "GW occupation-separated frontier", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/ZnS/zns-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/ZnS/zns-jctc-librpa-32/inputs/KPT_band", "data/calculations/3d/ZnS/zns-jctc-librpa-32/logs/librpa.out" ], "display_priority": "primary" }, { "role": "figures", "path": "data/calculations/3d/ZnS/zns-jctc-librpa-32/figures/band_frontier_metadata.json", "sha256": "9cdd4a8fc508751200dec922f96f9af5c010f2698778d07ed1c9f74abfdabeaf", "size_bytes": 619182, "original_sha256": "9cdd4a8fc508751200dec922f96f9af5c010f2698778d07ed1c9f74abfdabeaf", "label": "Frontier display mappings, raw audit and provenance", "transformation": "derived frozen occupation-separated frontier display; raw data unchanged", "source_paths": [ "data/calculations/3d/ZnS/zns-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/ZnS/zns-jctc-librpa-32/inputs/KPT_band", "data/calculations/3d/ZnS/zns-jctc-librpa-32/logs/librpa.out", "data/calculations/3d/ZnS/zns-jctc-librpa-32/results/GW_band_spin_1.dat" ], "display_priority": "primary" } ] }, "structure_identity": { "algorithm": "cell-sites-v1", "sha256": "093e054a7cd56abca89dd79f2b5ee50e7e2aa0edd4df9c822a40740105121bba", "evidence": "data/calculations/3d/ZnS/zns-jctc-librpa-32/inputs/geometry.in" }, "computational_scale": { "atom_count": 2, "n_bands": 59, "n_path_kpoints": 210 }, "performance": { "wall_time_seconds": 124954, "nodes": 2, "mpi_ranks": 4, "omp_threads_per_rank": 48, "cluster_label": "unnamed x86 cluster (c03xx compute nodes)", "evidence": [ "data/calculations/3d/ZnS/zns-jctc-librpa-32/logs/librpa.out" ] }, "properties": [ { "key": "band_gap", "category": "electronic", "label": "Sampled path band gap", "method": "EXX", "value": 9.57231, "unit": "eV", "status": "reported", "definition": "declared finite export window path gap: raw CBM(empty) minus VBM(occupied) over all declared nbands on the fully audited sampled native KPT path; explicit occupation-separated raw boundary, rejected raw tail excluded and diagnosed in sidecar. Not a global Brillouin-zone gap, convergence validation, historical producer identification, or PP recommendation.", "evidence": [ "data/calculations/3d/ZnS/zns-jctc-librpa-32/results/EXX_band_spin_1.dat", "data/calculations/3d/ZnS/zns-jctc-librpa-32/figures/band_frontier_metadata.json" ] }, { "key": "sampled_path_gap_ev", "category": "electronic", "label": "Restricted sampled path gap (GW)", "method": "G0W0", "value": 3.28885, "unit": "eV", "status": "reported", "definition": "restricted sampled native band-path gap (sidecar selected-window path gap): the raw GW QP table carries the LibRPA v0.4.0 QPE-solver nonfinite outputs documented in the supporting-data README, so the ordinary gap analysis is refused; the value keeps the finite frontier entries with nonfinite k-points/states excluded and diagnosed in the archived sidecar. Not a global Brillouin-zone gap, convergence validation, or basis recommendation.", "evidence": [ "data/calculations/3d/ZnS/zns-jctc-librpa-32/results/GW_band_spin_1.dat", "data/calculations/3d/ZnS/zns-jctc-librpa-32/figures/band_frontier_metadata.json" ] } ], "basis_candidates": [], "recommendation": null, "missing": [], "summary": { "observable": "G0W0 band gap (sampled path)", "unit": "eV", "notes": "Historical journal supporting-data run. The raw GW QP table carries the known numerical pathology of LibRPA v0.4.0 (QPE-solver NaN, documented in the supporting-data README); the GW observable is therefore a restricted sampled-path gap. Not a universal basis recommendation.", "value": 3.28885, "sampled_path_gap_ev": 3.28885, "exx_gap_ev": 9.57231, "gap_definition": "Archived sampled native band-path gap; restricted where the raw GW QP table carries nonfinite QPE-solver outputs", "scientific_status": "journal_supporting_information_path_gap", "scope": "Specific JCTC 6c00618 geometry, FHI-aims species defaults, k/path and numerical settings. All-band, empty-state, transferability and current-version acceptance not established by this audit." }, "source": { "collection": "JCTC 6c00618 FHI-aims + LibRPA band-structure supporting data (24 materials)", "tar": "jctc_6c00618_data_20261015.tar.gz", "provenance_directory": "data/provenance/jctc-6c00618", "material_directory": "ZnS", "run_directory": "librpa-32", "dataset_directory": "dataset" }, "spin_orbit": false, "spin_polarized": false, "functional": "PBE", "archive_completeness": { "status": "complete", "issues": [] } } ] }