Input 10-intersite.02-silicon.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
Run foss_cuda_autotools: [foss2022a-cuda-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 | -2.228798554100000e+02 | -2.228798547900000e+02 | 2.400000000000000e-06 | -6.200000086664659e-07 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330263020000000e+00 | -8.330265860000001e+00 | 6.520000000000000e-06 | 2.840000000503551e-06 | PASS |
| Hartree energy | 1.729323170000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | -6.599999977652260e-07 | PASS |
| Exchange energy | -7.519452702000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | 3.700000092976552e-07 | PASS |
| Correlation energy | -1.006156425000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | -3.000000070585429e-08 | PASS |
| Kinetic energy | 8.936860591000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | -7.900000014160469e-07 | PASS |
| External energy | -3.699816647000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | 1.129999994020636e-06 | PASS |
| Hubbard energy | 5.415811360000000e+00 | 5.415811280000000e+00 | 5.940000000000001e-07 | 8.000000040198074e-08 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851300000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.840000000002950e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.511000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -2.000000000000320e-08 | PASS |