Input 08-loewdin.03-intersite_domains.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run intel_mpi_omp_autotools: [intel2022a-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 | -7.880781360000000e+00 | -7.880781360000000e+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 | -1.439442900000000e-01 | -1.439442900000000e-01 | 7.200000000000000e-08 | 0.000000000000000e+00 | PASS |
Hartree energy | 5.742183100000000e-01 | 5.742183100000000e-01 | 2.870000000000000e-07 | 0.000000000000000e+00 | PASS |
Exchange energy | -2.044056430000000e+00 | -2.044056430000000e+00 | 1.020000000000000e-07 | 0.000000000000000e+00 | PASS |
Correlation energy | -3.757258200000000e-01 | -3.757258200000000e-01 | 1.880000000000000e-07 | 0.000000000000000e+00 | PASS |
External energy | -1.314592580000000e+00 | -1.314592580000000e+00 | 6.570000000000000e-08 | 0.000000000000000e+00 | PASS |
Hubbard energy | -1.265153900000000e-01 | -1.265153900000000e-01 | 6.330000000000000e-08 | 0.000000000000000e+00 | PASS |
Kinetic energy | 3.147532230000000e+00 | 3.147532230000000e+00 | 1.570000000000000e-07 | -4.440892098500626e-16 | PASS |
U 3p Si1 | 8.893000000000000e-02 | 8.893000000000000e-02 | 4.450000000000000e-04 | 0.000000000000000e+00 | PASS |
U 3p Si2 | 8.893000000000000e-02 | 8.893000000000000e-02 | 4.450000000000000e-04 | 0.000000000000000e+00 | PASS |
V 3p-3p | 5.617900000000000e-02 | 5.618000000000000e-02 | 2.810000000000000e-04 | -1.000000000001000e-06 | PASS |