Input 11-full_delta.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_mpi_min

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.757371210000000e+00 -2.757371210000000e+00 1.380000000000000e-07 -4.440892098500626e-16 PASS
Eigenvalues sum -2.071799910000000e+00 -2.071799910000000e+00 1.040000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 2.126656180000000e+00 2.126656180000000e+00 1.060000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -9.149045000000000e-01 -9.149045000000000e-01 4.570000000000000e-06 0.000000000000000e+00 PASS
Correlation energy -1.140765500000000e-01 -1.140765500000000e-01 5.700000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 2.987380730000000e+00 2.987380730000000e+00 1.490000000000000e-07 0.000000000000000e+00 PASS
External energy -6.879744090000000e+00 -6.879744089999999e+00 3.440000000000000e-07 -8.881784197001252e-16 PASS
Hubbard energy 3.731573000000000e-02 3.731573000000001e-02 1.870000000000000e-11 -6.938893903907228e-18 PASS
Occupation 1s dn 1.935602390000000e+00 1.935602390000000e+00 9.680000000000001e-08 0.000000000000000e+00 PASS
U 1.197473000000000e+00 1.197473000000000e+00 5.990000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue [1] -1.035900000000000e+00 -1.035900000000000e+00 5.180000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [2] 1.615080000000000e-01 1.615080000000000e-01 8.080000000000001e-06 0.000000000000000e+00 PASS
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