Input 10-intersite.02-silicon.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
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 | -2.228798580900000e+02 | -2.228798547800000e+02 | 3.980000000000000e-06 | -3.310000010969816e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330262140000000e+00 | -8.330261000000000e+00 | 3.230000000000000e-06 | -1.140000000177110e-06 | PASS |
| Hartree energy | 1.729323348000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 1.120000003851374e-06 | PASS |
| Exchange energy | -7.519452792000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -5.299999941144051e-07 | PASS |
| Correlation energy | -1.006156417000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 4.999999880794803e-08 | PASS |
| Kinetic energy | 8.936860810000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 1.400000002149682e-06 | PASS |
| External energy | -3.699816964000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -2.040000005365528e-06 | PASS |
| Hubbard energy | 5.415811370000000e+00 | 5.415811560000000e+00 | 5.390000000000000e-07 | -1.899999997334589e-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 | 4.510000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -3.000000000000479e-08 | PASS |