Input 10-intersite.02-silicon.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.228798555100000e+02 | -2.228798547800000e+02 | 3.980000000000000e-06 | -7.300000106624793e-07 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330262360000001e+00 | -8.330261000000000e+00 | 3.230000000000000e-06 | -1.360000000616424e-06 | PASS |
| Hartree energy | 1.729323260000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 2.400000020941206e-07 | PASS |
| Exchange energy | -7.519452748000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -9.000000034120603e-08 | PASS |
| Correlation energy | -1.006156420000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 1.999999987845058e-08 | PASS |
| Kinetic energy | 8.936860706000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 3.600000013648241e-07 | PASS |
| External energy | -3.699816815000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -5.500000028746399e-07 | PASS |
| Hubbard energy | 5.415811240000000e+00 | 5.415811560000000e+00 | 5.390000000000000e-07 | -3.199999998315661e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851200000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.830000000008214e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.510000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -3.000000000000479e-08 | PASS |