Input 18-mgga.02-br89_oep.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.720000000000000e-09 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750572010000000e+00 | -6.750524599999999e+00 | 5.220000000000000e-05 | -4.741000000052509e-05 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998641050000000e+00 | -2.998607360000000e+00 | 3.710000000000000e-05 | -3.368999999953104e-05 | PASS |
| Hartree energy | 4.641751880000000e+00 | 4.641734400000000e+00 | 1.920000000000000e-05 | 1.748000000034722e-05 | PASS |
| Int[n*v_xc] | -3.071779290000000e+00 | -3.071768800000000e+00 | 1.150000000000000e-05 | -1.048999999975209e-05 | PASS |
| Exchange energy | -2.181958380000000e+00 | -2.181951600000000e+00 | 7.410000000000000e-06 | -6.780000000095043e-06 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084816587000000e+01 | 1.084811542000000e+01 | 5.550000000000000e-05 | 5.045000000158950e-05 | PASS |
| External energy | -2.005850072000000e+01 | -2.005844038000000e+01 | 6.640000000000000e-05 | -6.034000000099127e-05 | PASS |
| Eigenvalue [1] | -1.499321000000000e+00 | -1.499304000000000e+00 | 1.870000000000000e-05 | -1.699999999993373e-05 | PASS |
| Exchange energy (orbitals) | -2.181958000000000e+00 | -2.181951000000000e+00 | 1.090000000000000e-05 | -6.999999999646178e-06 | PASS |
| Exchange energy (virial) | -1.043636000000000e+00 | -1.043636000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |