Input 11-isotopes.01-deuterium.inp

Commits > Commit 995bec41f97239ed4859b75e5397558b96cd16ab > Run spack_foss-2023a_valgrind

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -4.575335400000000e-01 -4.575421500000000e-01 3.000000000000000e-05 8.609999999964479e-06 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
Eigenvalues sum -2.326924100000000e-01 -2.327056100000000e-01 3.000000000000000e-05 1.320000000001875e-05 PASS
Hartree energy 2.955544100000000e-01 2.955485500000000e-01 3.000000000000000e-05 5.859999999968668e-06 PASS
Int[n*v_xc] -3.260494700000000e-01 -3.260430200000000e-01 3.000000000000000e-05 -6.449999999991185e-06 PASS
Exchange energy -2.407229900000000e-01 -2.407176500000000e-01 3.000000000000000e-05 -5.339999999992573e-06 PASS
Correlation energy -1.461320000000000e-02 -1.461337000000000e-02 3.000000000000000e-05 1.700000000007251e-07 PASS
Kinetic energy 4.517956200000000e-01 4.517727100000000e-01 3.000000000000000e-05 2.290999999998711e-05 PASS
External energy -9.495474000000000e-01 -9.495306200000000e-01 3.000000000000000e-05 -1.678000000004953e-05 PASS
Eigenvalue 1 -2.326920000000000e-01 -2.327060000000000e-01 3.000000000000000e-05 1.399999999998625e-05 PASS
mass 3.671480000000000e+03 3.671480000000000e+03 3.000000000000000e-05 0.000000000000000e+00 PASS
z 1.000000000000000e+00 1.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
z valence 1.000000000000000e+00 1.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
l max 1.000000000000000e+00 1.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
l loc -1.000000000000000e+00 -1.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
kbc 2.000000000000000e+00 2.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
rcmax 1.580000000000000e+00 1.580000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
potential r 2 1.000000000000000e-02 1.000000000000000e-02 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 2 -1.802641630000000e+00 -1.802641630000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
potential r 50 4.900000000000000e-01 4.900000000000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 50 -8.146903620000000e-01 -8.146903620000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
potential r 100 9.900000000000000e-01 9.900000000000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 100 -1.131483340000000e-01 -1.131483340000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
potential r 200 1.990000000000000e+00 1.990000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 200 -1.027474790000000e-03 -1.027474790000000e-03 7.000000000000000e-06 0.000000000000000e+00 PASS
potential r 300 2.990000000000000e+00 2.990000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 300 -1.951963980000000e-06 -1.951963980000000e-06 7.000000000000000e-06 0.000000000000000e+00 PASS
potential r 400 3.990000000000000e+00 3.990000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 400 0.000000000000000e+00 0.000000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
projector r 2 1.000000000000000e-02 1.000000000000000e-02 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 2 1.234826190000000e+01 1.234826190000000e+01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 2 -2.295622550000000e-01 -2.295622550000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector r 50 4.900000000000000e-01 4.900000000000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 50 3.298706730000000e-01 3.298706730000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 50 -2.055923310000000e+00 -2.055923310000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
projector r 100 9.900000000000000e-01 9.900000000000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 100 7.300543789999999e-04 7.300543789999999e-04 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 100 7.185828690000000e-02 7.185828690000000e-02 7.000000000000000e-06 0.000000000000000e+00 PASS
projector r 200 1.990000000000000e+00 1.990000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 200 1.073708180000000e-06 1.073708180000000e-06 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 200 -1.217755350000000e-06 -1.217755350000000e-06 7.000000000000000e-06 0.000000000000000e+00 PASS
projector r 300 2.990000000000000e+00 2.990000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 300 0.000000000000000e+00 0.000000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 300 0.000000000000000e+00 0.000000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
projector r 400 3.990000000000000e+00 3.990000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 400 0.000000000000000e+00 0.000000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 400 0.000000000000000e+00 0.000000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
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