Input 04-ACBN0_isolated.02-H_packed.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 7.020000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -4.741013300000000e-01 | -4.741012300000000e-01 | 2.370000000000000e-07 | -1.000000000028756e-07 | PASS |
| Eigenvalues sum | -5.561465500000000e-01 | -5.561464900000000e-01 | 2.780000000000000e-07 | -5.999999996841865e-08 | PASS |
| Hartree energy | 3.080900100000000e-01 | 3.080899600000000e-01 | 1.540000000000000e-07 | 5.000000002919336e-08 | PASS |
| Exchange energy | -2.638972100000000e-01 | -2.638971600000000e-01 | 1.320000000000000e-07 | -4.999999997368221e-08 | PASS |
| Correlation energy | -2.222867000000000e-02 | -2.222867000000000e-02 | 1.110000000000000e-07 | 3.469446951953614e-18 | PASS |
| Kinetic energy | 4.754625700000000e-01 | 4.754625700000000e-01 | 2.380000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -9.753926700000000e-01 | -9.753923300000000e-01 | 4.880000000000000e-07 | -3.399999999320613e-07 | PASS |
| Hubbard energy | 3.864650000000000e-03 | 3.864650000000000e-03 | 1.930000000000000e-07 | -4.336808689942018e-19 | PASS |
| Eigenvalue [1up] | -5.561469999999999e-01 | -5.561460000000000e-01 | 2.780000000000000e-05 | -9.999999999177334e-07 | PASS |
| Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2up] | 1.024100000000000e-01 | 1.024100000000000e-01 | 5.120000000000000e-05 | 0.000000000000000e+00 | PASS |
| Occupation 1s up | 9.872353500000000e-01 | 9.872353500000000e-01 | 4.940000000000000e-07 | 0.000000000000000e+00 | PASS |
| U | 6.133530000000000e-01 | 6.133530000000000e-01 | 3.070000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1dn] | 1.046060000000000e-01 | 1.046020000000000e-01 | 5.230000000000000e-06 | 4.000000000004000e-06 | PASS |
| Eigenvalue [2dn] | 1.403660000000000e-01 | 1.403620000000000e-01 | 7.020000000000000e-06 | 4.000000000004000e-06 | PASS |