Input 10-intersite.02-silicon.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run intel-parallel-debug: [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 | -2.228798570300000e+02 | -2.228798547800000e+02 | 3.980000000000000e-06 | -2.250000022741006e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330263850000000e+00 | -8.330261000000000e+00 | 3.230000000000000e-06 | -2.849999999554598e-06 | PASS |
| Hartree energy | 1.729323262000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 2.600000037489281e-07 | PASS |
| Exchange energy | -7.519452749000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -9.999999406318238e-08 | PASS |
| Correlation energy | -1.006156420000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 1.999999987845058e-08 | PASS |
| Kinetic energy | 8.936860711000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 4.099999983964153e-07 | PASS |
| External energy | -3.699816821000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -6.100000078390622e-07 | PASS |
| Hubbard energy | 5.415811230000000e+00 | 5.415811560000000e+00 | 5.390000000000000e-07 | -3.299999997707914e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851000000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.810000000018741e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.509000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -4.000000000000639e-08 | PASS |