Input 10-intersite.02-silicon.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run foss-min-parallel-zen4: [foss2023a-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 | -2.228798569700000e+02 | -2.228798547900000e+02 | 2.400000000000000e-06 | -2.179999995632897e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330262330000000e+00 | -8.330265860000001e+00 | 6.520000000000000e-06 | 3.530000000750988e-06 | PASS |
| Hartree energy | 1.729323181000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | -5.499999957692125e-07 | PASS |
| Exchange energy | -7.519452705000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | 3.399999997100167e-07 | PASS |
| Correlation energy | -1.006156422000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 8.936860627000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | -4.300000000512227e-07 | PASS |
| External energy | -3.699816697000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | 6.299999952830149e-07 | PASS |
| Hubbard energy | 5.415811060000000e+00 | 5.415811280000000e+00 | 5.940000000000001e-07 | -2.199999995511348e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396850700000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.780000000006776e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.515000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | 1.999999999999642e-08 | PASS |