Input 10-intersite.02-silicon.inp
Commits >
Commit bb686499811dbfe67b92ca3aeb5b2659998636fa >
Run GCI_intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.228798561000000e+02 | -2.228798573600000e+02 | 2.640000000000000e-06 | 1.259999976355175e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330263080000000e+00 | -8.330265409999999e+00 | 3.780000000000000e-06 | 2.329999999162169e-06 | PASS |
| Hartree energy | 1.729323197000000e+01 | 1.729323236000000e+01 | 1.170000000000000e-06 | -3.899999967416079e-07 | PASS |
| Exchange energy | -7.519452716000001e+01 | -7.519452739000000e+01 | 5.940000000000001e-07 | 2.299999977140033e-07 | PASS |
| Correlation energy | -1.006156423000000e+01 | -1.006156422000000e+01 | 5.500000000000000e-08 | -1.000000082740371e-08 | PASS |
| Kinetic energy | 8.936860641000000e+01 | 8.936860670000000e+01 | 1.270000000000000e-06 | -2.900000026784255e-07 | PASS |
| External energy | -3.699816713000000e+01 | -3.699816760000000e+01 | 1.910000000000000e-06 | 4.699999962554102e-07 | PASS |
| Hubbard energy | 5.415811250000000e+00 | 5.415811330000000e+00 | 2.710000000000000e-07 | -8.000000040198074e-08 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851200000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.830000000008214e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.511000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -2.000000000000320e-08 | PASS |