Input 10-intersite.02-silicon.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_ppc_autotools: [foss2022a-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 | -2.228798511600000e+02 | -2.228798547800000e+02 | 3.980000000000000e-06 | 3.620000001092194e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330257899999999e+00 | -8.330261000000000e+00 | 3.230000000000000e-06 | 3.100000000699765e-06 | PASS |
| Hartree energy | 1.729323337000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 1.010000001855360e-06 | PASS |
| Exchange energy | -7.519452794999999e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -5.599999894911889e-07 | PASS |
| Correlation energy | -1.006156418000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 3.999999975690116e-08 | PASS |
| Kinetic energy | 8.936860832000001e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 1.620000006141709e-06 | PASS |
| External energy | -3.699816978000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -2.180000002738325e-06 | PASS |
| Hubbard energy | 5.415811030000000e+00 | 5.415811560000000e+00 | 5.390000000000000e-07 | -5.299999994434756e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851700000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.880000000009652e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.501000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -1.200000000000056e-07 | PASS |