Input 10-intersite.02-silicon.inp
Commits >
Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 >
Run 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 | -2.228798554200000e+02 | -2.228798547900000e+02 | 2.750000000000000e-06 | -6.300000165992969e-07 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330263510000000e+00 | -8.330265860000001e+00 | 6.520000000000000e-06 | 2.350000000816976e-06 | PASS |
| Hartree energy | 1.729323224000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | -1.199999992707035e-07 | PASS |
| Exchange energy | -7.519452732000001e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | 6.999999868639861e-08 | PASS |
| Correlation energy | -1.006156424000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | -1.999999987845058e-08 | PASS |
| Kinetic energy | 8.936860673000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 2.999999537678377e-08 | PASS |
| External energy | -3.699816753000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | 6.999999158097125e-08 | PASS |
| Hubbard energy | 5.415811480000000e+00 | 5.415811280000000e+00 | 2.710000000000000e-06 | 2.000000005608626e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851100000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.820000000013478e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.504000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -9.000000000000083e-08 | PASS |