Input 18-mgga.02-br89_oep.inp
Commits >
Commit 18848dd43b1805cec78813204483223eec09e06c >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.650000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750533950000000e+00 | -6.750503600000000e+00 | 5.170000000000000e-05 | -3.035000000028987e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998613480000000e+00 | -2.998591375000000e+00 | 3.750000000000000e-05 | -2.210500000021653e-05 | PASS |
| Hartree energy | 4.641738330000000e+00 | 4.641727675000000e+00 | 1.830000000000000e-05 | 1.065499999963748e-05 | PASS |
| Int[n*v_xc] | -3.071771000000000e+00 | -3.071764465000000e+00 | 1.120000000000000e-05 | -6.535000000251756e-06 | PASS |
| Exchange energy | -2.181953140000000e+00 | -2.181949020000000e+00 | 7.070000000000000e-06 | -4.120000000273905e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084812687000000e+01 | 1.084809796000000e+01 | 5.070000000000000e-05 | 2.890999999927146e-05 | PASS |
| External energy | -2.005845407000000e+01 | -2.005841903000000e+01 | 6.109999999999999e-05 | -3.504000000020824e-05 | PASS |
| Eigenvalue [1] | -1.499307000000000e+00 | -1.499296000000000e+00 | 1.870000000000000e-05 | -1.099999999998325e-05 | PASS |
| Exchange energy (orbitals) | -2.181953000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -1.999999999835467e-06 | PASS |
| Exchange energy (virial) | -1.043637000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | -9.999999999177334e-07 | PASS |