Input 23-hybrids.04-parstates.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_min_autotools: [foss2023b-serial]
Matches
Name | Value | Reference | Precision | Difference | Status |
SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 6.180000000000000e-06 | 0.000000000000000e+00 | PASS |
Total energy | -8.708054770000000e+00 | -8.708054770000000e+00 | 4.000000000000000e-06 | 0.000000000000000e+00 | PASS |
Ion-ion energy | -7.857800700000000e+00 | -7.857800800000000e+00 | 3.930000000000000e-06 | 9.999999939225290e-08 | PASS |
Eigenvalues sum | -2.959116000000000e-01 | -2.959116100000000e-01 | 1.480000000000000e-07 | 9.999999994736442e-09 | PASS |
Hartree energy | 5.832461000000000e-01 | 5.832461000000000e-01 | 2.920000000000000e-06 | 0.000000000000000e+00 | PASS |
Kinetic energy | 3.130350720000000e+00 | 3.130350720000000e+00 | 1.570000000000000e-07 | 0.000000000000000e+00 | PASS |
External energy | -1.335231500000000e+00 | -1.335231500000000e+00 | 6.680000000000000e-08 | 2.220446049250313e-16 | 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 |