Input 08-loewdin.03-intersite_domains.inp

Commits > Commit 3874475d54e6d4931162c1a62f5667add8f8f561 > Run foss_cmake: [foss2022a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 0.000000000000000e+00 0.000000000000000e+00 2.810000000000000e-04 0.000000000000000e+00 PASS
Total energy -7.881822880000000e+00 -7.881822880000000e+00 3.940000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800700000000e+00 3.930000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -1.440486100000000e-01 -1.440486100000000e-01 7.200000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 5.752839100000000e-01 5.752839100000000e-01 2.880000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.044431610000000e+00 -2.044431610000000e+00 1.020000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -3.757535600000000e-01 -3.757535600000000e-01 1.880000000000000e-07 0.000000000000000e+00 PASS
External energy -1.316627810000000e+00 -1.316627810000000e+00 6.579999999999999e-08 0.000000000000000e+00 PASS
Hubbard energy -1.265338900000000e-01 -1.265338900000000e-01 6.330000000000000e-08 0.000000000000000e+00 PASS
Kinetic energy 3.148742590000000e+00 3.148742590000000e+00 1.570000000000000e-07 0.000000000000000e+00 PASS
U 3p Si1 8.893100000000000e-02 8.893100000000001e-02 4.450000000000000e-07 -1.387778780781446e-17 PASS
U 3p Si2 8.893100000000000e-02 8.893100000000001e-02 4.450000000000000e-07 -1.387778780781446e-17 PASS
V 3p-3p 5.618000000000000e-02 5.618000000000000e-02 2.810000000000000e-04 0.000000000000000e+00 PASS
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