Input 23-hybrids.03-Si_pbe0.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-serial-debug: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.470000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -8.708054770000000e+00 | -8.708054040000000e+00 | 4.000000000000000e-06 | -7.300000000043383e-07 | PASS |
| Ion-ion energy | -7.857800700000000e+00 | -7.857800800000000e+00 | 3.930000000000000e-06 | 9.999999939225290e-08 | PASS |
| Eigenvalues sum | -2.959116000000000e-01 | -2.959116200000000e-01 | 1.480000000000000e-07 | 1.999999998947288e-08 | PASS |
| Hartree energy | 5.832461000000000e-01 | 5.832461000000000e-01 | 2.920000000000000e-06 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.130350720000000e+00 | 3.130350730000000e+00 | 1.570000000000000e-07 | -9.999999939225290e-09 | PASS |
| External energy | -1.335231500000000e+00 | -1.335231510000000e+00 | 6.680000000000000e-08 | 1.000000016126990e-08 | PASS |
| k-point 2 (x) | 3.333330000000000e-01 | 3.333330000000000e-01 | 1.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.656440000000000e-01 | -2.656430000000000e-01 | 1.330000000000000e-05 | -9.999999999732445e-07 | PASS |
| Eigenvalue 2 | -4.933700000000000e-02 | -4.933700000000000e-02 | 2.470000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | 1.236880000000000e-01 | 1.236890000000000e-01 | 6.180000000000000e-06 | -9.999999999871223e-07 | PASS |