Input 10-intersite.02-silicon.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-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 | -2.228798559800000e+02 | -2.228798551400000e+02 | 3.280000000000000e-06 | -8.400000126584928e-07 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330261739999999e+00 | -8.330265860000001e+00 | 6.520000000000000e-06 | 4.120000001606172e-06 | PASS |
| Hartree energy | 1.729323297000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 6.100000007336348e-07 | PASS |
| Exchange energy | -7.519452769000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -2.999999964004019e-07 | PASS |
| Correlation energy | -1.006156419000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 2.999999892949745e-08 | PASS |
| Kinetic energy | 8.936860746000001e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 7.600000060392631e-07 | PASS |
| External energy | -3.699816875000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -1.150000002780871e-06 | PASS |
| Hubbard energy | 5.415811140000000e+00 | 5.415811280000000e+00 | 2.710000000000000e-06 | -1.400000000373325e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851300000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.840000000002950e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.499000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -1.400000000000020e-07 | PASS |