diff --git a/acwf_paper_plots/code-data/labels.json b/acwf_paper_plots/code-data/labels.json index aa414e7..94c969f 100644 --- a/acwf_paper_plots/code-data/labels.json +++ b/acwf_paper_plots/code-data/labels.json @@ -105,6 +105,11 @@ "unaries": "results-unaries-verification-PBE-v1-dftk-PseudoDojo-0.5-PBE-SR-standard-upf.json", "short_label": "DFTK" }, + "DFTK@PW|PseudoDojo-v0.5.1-fix":{ + "oxides": "results-oxides-verification-PBE-v1-dftk-PseudoDojo-0.5.1-fix-PBE-SR-standard-upf.json", + "unaries": "results-unaries-verification-PBE-v1-dftk-PseudoDojo-0.5.1-fix-PBE-SR-standard-upf.json", + "short_label": "DFTK" + }, "SIRIUS/CP2K@PW|SSSP-prec-v1.2":{ "oxides": "results-oxides-verification-PBE-v1-cp2k-sirius-SSSP-1.2-PBE-precision.json", "unaries": "results-unaries-verification-PBE-v1-cp2k-sirius-SSSP-1.2-PBE-precision.json", diff --git a/acwf_paper_plots/code-data/results-oxides-verification-PBE-v1-dftk-PseudoDojo-0.5.1-fix-PBE-SR-standard-upf.json b/acwf_paper_plots/code-data/results-oxides-verification-PBE-v1-dftk-PseudoDojo-0.5.1-fix-PBE-SR-standard-upf.json new file mode 100644 index 0000000..2f125f5 --- /dev/null +++ b/acwf_paper_plots/code-data/results-oxides-verification-PBE-v1-dftk-PseudoDojo-0.5.1-fix-PBE-SR-standard-upf.json @@ -0,0 +1,31121 @@ +{ + "BM_fit_data": { + "Ag-X2O": { + "E0": -8883.82177033166, + "bulk_deriv": 5.239778399397753, + "bulk_modulus_ev_ang3": 0.5227264222108648, + "min_volume": 48.35887069457215, + "residuals": 2.9464553974154324e-09 + }, + "Ag-X2O3": { + "E0": -19557.952433159175, + "bulk_deriv": 5.173468298624943, + "bulk_modulus_ev_ang3": 0.7936119694569346, + "min_volume": 131.3532625144873, + "residuals": 1.3474109250232408e-08 + }, + "Ag-X2O5": { + "E0": -21336.206059818967, + "bulk_deriv": 5.126487334117047, + "bulk_modulus_ev_ang3": 0.8074473288963783, + "min_volume": 149.96137140409124, + "residuals": 1.392550328721396e-08 + }, + "Ag-XO": { + "E0": -4666.01768052637, + "bulk_deriv": 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