Input 15-calcium_psp8_sic.01-gs.inp
Commits >
Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -8.706605400000000e-01 | -8.706602500000000e-01 | 3.000000000000000e-07 | -2.900000000138903e-07 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 3.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.759830900000000e-01 | -5.759830900000000e-01 | 2.880000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.547828800000000e-01 | 1.547828500000000e-01 | 3.000000000000000e-07 | 3.000000001196490e-08 | PASS |
| Int[n*v_xc] | -4.398993200000000e-01 | -4.398992100000000e-01 | 3.000000000000000e-07 | -1.099999999976120e-07 | PASS |
| Exchange energy | -4.800562400000000e-01 | -4.800561900000000e-01 | 3.000000000000000e-07 | -5.000000002919336e-08 | PASS |
| Correlation energy | -9.973765000000000e-02 | -9.973764000000000e-02 | 3.000000000000000e-07 | -9.999999994736442e-09 | PASS |
| Kinetic energy | 4.918431100000000e-01 | 4.918431900000000e-01 | 3.000000000000000e-07 | -8.000000001340268e-08 | PASS |
| External energy | -1.247058400000000e+00 | -1.247058490000000e+00 | 3.000000000000000e-07 | 8.999999989711682e-08 | PASS |
| Eigenvalue [1] | -2.879920000000000e-01 | -2.879910000000000e-01 | 2.000000000000000e-04 | -1.000000000028756e-06 | PASS |
| Occupation [1] | 2.000000000000000e+00 | 2.000000000000000e+00 | 2.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2] | -2.212640000000000e-01 | -2.212020000000000e-01 | 2.000000000000000e-04 | -6.199999999997874e-05 | PASS |
| Occupation [2] | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [3] | -2.212640000000000e-01 | -2.211200000000000e-01 | 2.000000000000000e-04 | -1.439999999999775e-04 | PASS |
| Occupation [3] | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [4] | -2.204910000000000e-01 | -2.204890000000000e-01 | 2.000000000000000e-04 | -2.000000000002000e-06 | PASS |
| Occupation [4] | 0.000000000000000e+00 | 0.000000000000000e+00 | 2.000000000000000e-04 | 0.000000000000000e+00 | PASS |