Input 08-loewdin.02-intersite.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
Name | Value | Reference | Precision | Difference | Status |
SCF convergence | 0.000000000000000e+00 | 0.000000000000000e+00 | 7.930000000000000e-06 | 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 |