Input 18-mgga.01-br89.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.499312000000000e+00 | -1.499312000000000e+00 | 7.500000000000000e-14 | -2.220446049250313e-16 | PASS |
| energy_density | 1.310598140684700e+01 | 1.310568217277475e+01 | 3.470000000000000e-04 | 2.992340722514086e-04 | PASS |
| Total energy | -6.750545090000000e+00 | -6.750545089999999e+00 | 1.100000000000000e-08 | -8.881784197001252e-16 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998623840000000e+00 | -2.998623835000000e+00 | 5.500000000000000e-09 | -4.999999969612645e-09 | PASS |
| Hartree energy | 4.641743610000000e+00 | 4.641743610000000e+00 | 2.320000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -3.071774170000000e+00 | -3.071774180000000e+00 | 1.540000000000000e-07 | 9.999999939225290e-09 | PASS |
| Exchange energy | -2.181955170000000e+00 | -2.181955170000000e+00 | 2.180000000000000e-14 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084814222000000e+01 | 1.084814221000000e+01 | 5.420000000000000e-08 | 9.999999051046871e-09 | PASS |
| External energy | -2.005847239000000e+01 | -2.005847238500000e+01 | 1.650000000000000e-08 | -4.999996860988176e-09 | PASS |