Input 08-loewdin.02-intersite.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 0.000000000000000e+00 | 0.000000000000000e+00 | 7.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -7.871403390000000e+00 | -7.881822880000000e+00 | 3.940000000000000e-07 | 1.041948999999942e-02 | FAIL |
| Ion-ion energy | -7.857800700000000e+00 | -7.857800700000000e+00 | 3.930000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.290111600000000e-01 | -1.440486100000000e-01 | 7.200000000000000e-08 | 1.503744999999998e-02 | FAIL |
| Hartree energy | 5.744764800000000e-01 | 5.752839100000000e-01 | 2.880000000000000e-07 | -8.074300000000534e-04 | FAIL |
| Exchange energy | -2.044109420000000e+00 | -2.044431610000000e+00 | 1.020000000000000e-07 | 3.221900000003330e-04 | FAIL |
| Correlation energy | -3.757300100000000e-01 | -3.757535600000000e-01 | 1.880000000000000e-07 | 2.354999999998331e-05 | FAIL |
| External energy | -1.315282440000000e+00 | -1.316627810000000e+00 | 6.579999999999999e-08 | 1.345369999999901e-03 | FAIL |
| Hubbard energy | -1.118824900000000e-01 | -1.265338900000000e-01 | 6.330000000000000e-08 | 1.465140000000001e-02 | FAIL |
| Kinetic energy | 3.147312050000000e+00 | 3.148742590000000e+00 | 1.570000000000000e-07 | -1.430539999999869e-03 | FAIL |
| U 3p Si1 | 8.266500000000000e-02 | 8.893100000000001e-02 | 4.450000000000000e-07 | -6.266000000000008e-03 | FAIL |
| U 3p Si2 | 8.488999999999999e-02 | 8.893100000000001e-02 | 4.450000000000000e-07 | -4.041000000000017e-03 | FAIL |
| V 3p-3p | 5.409100000000000e-02 | 5.618000000000000e-02 | 2.810000000000000e-04 | -2.089000000000001e-03 | FAIL |