Input 10-intersite.02-silicon.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_autotools: [foss2022a-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 | -2.228798592800000e+02 | -2.228798573600000e+02 | 2.640000000000000e-06 | -1.920000016752965e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330268840000000e+00 | -8.330265409999999e+00 | 3.780000000000000e-06 | -3.430000001358735e-06 | PASS |
| Hartree energy | 1.729323131000000e+01 | 1.729323236000000e+01 | 1.170000000000000e-06 | -1.049999998059548e-06 | PASS |
| Exchange energy | -7.519452685000000e+01 | -7.519452739000000e+01 | 5.940000000000001e-07 | 5.400000020472362e-07 | PASS |
| Correlation energy | -1.006156427000000e+01 | -1.006156422000000e+01 | 5.500000000000000e-08 | -5.000000058430487e-08 | PASS |
| Kinetic energy | 8.936860556000001e+01 | 8.936860670000000e+01 | 1.270000000000000e-06 | -1.139999994848040e-06 | PASS |
| External energy | -3.699816587000000e+01 | -3.699816760000000e+01 | 1.910000000000000e-06 | 1.729999993926867e-06 | PASS |
| Hubbard energy | 5.415811360000000e+00 | 5.415811330000000e+00 | 2.710000000000000e-07 | 2.999999981767587e-08 | 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 | 4.508000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -5.000000000000122e-08 | PASS |