Input 09-basis_from_states.03-intersite.inp
Commits >
Commit f4bc596bdcf3afff33b833944576bfd5457df1bc >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 8.000000000000001e-05 | 0.000000000000000e+00 | PASS |
| Total k-points | 1.000000000000000e+00 | 1.000000000000000e+00 | 8.000000000000001e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -4.175844293000000e+01 | -4.175844293000000e+01 | 2.090000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -2.249518607000000e+01 | -2.249518607000000e+01 | 1.120000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.379889412000000e+01 | -1.379889412000000e+01 | 6.900000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.213550366000000e+01 | 1.213550366000000e+01 | 6.069999999999999e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -5.569326060000000e+00 | -5.569326119999999e+00 | 2.780000000000000e-07 | 5.999999963535174e-08 | PASS |
| Correlation energy | -5.665260600000001e-01 | -5.665260600000001e-01 | 2.830000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.664340894000000e+01 | 3.664340886000000e+01 | 1.830000000000000e-07 | 7.999999951380232e-08 | PASS |
| External energy | -5.943246370000000e+01 | -5.943246370000001e+01 | 2.970000000000000e-06 | 7.105427357601002e-15 | PASS |
| Hubbard energy | -2.473853870000000e+00 | -2.473853870000000e+00 | 1.240000000000000e-07 | 0.000000000000000e+00 | PASS |
| U states | 7.574760000000000e-01 | 7.574790000000000e-01 | 3.790000000000000e-05 | -2.999999999975245e-06 | PASS |
| V states | 6.862400000000000e-02 | 6.862400000000000e-02 | 6.860000000000000e-16 | 0.000000000000000e+00 | PASS |
| V states | 6.891899999999999e-02 | 6.891899999999999e-02 | 3.450000000000000e-05 | 0.000000000000000e+00 | PASS |
| V states | 6.860900000000000e-02 | 6.860900000000000e-02 | 6.860000000000000e-16 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d4 | 1.999155250000000e+00 | 1.999155250000000e+00 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Occupation Ni2 up-down 3d5 | 1.999154930000000e+00 | 1.999154940000000e+00 | 1.000000000000000e-07 | -9.999999939225290e-09 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.309253000000000e+00 | -2.309253000000000e+00 | 1.150000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.309252000000000e+00 | -2.309252000000000e+00 | 1.150000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -2.702240000000000e-01 | -2.702250000000000e-01 | 1.350000000000000e-05 | 9.999999999732445e-07 | PASS |
| Eigenvalue 5 | 5.970690000000000e-01 | 5.970690000000000e-01 | 2.990000000000000e-05 | 0.000000000000000e+00 | PASS |