Input 10-intersite.02-silicon.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss_cmake: [foss2022a-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 | -2.228798562400000e+02 | -2.228798551400000e+02 | 3.280000000000000e-06 | -1.100000019960135e-06 | PASS |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.330262220000000e+00 | -8.330265860000001e+00 | 6.520000000000000e-06 | 3.640000000970645e-06 | PASS |
| Hartree energy | 1.729323340000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 1.040000000784858e-06 | PASS |
| Exchange energy | -7.519452789000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -4.999999987376214e-07 | PASS |
| Correlation energy | -1.006156414000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 7.999999951380232e-08 | PASS |
| Kinetic energy | 8.936860788000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 1.179999998157655e-06 | PASS |
| External energy | -3.699816949000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -1.890000007165327e-06 | PASS |
| Hubbard energy | 5.415810930000000e+00 | 5.415811280000000e+00 | 2.710000000000000e-06 | -3.499999996492420e-07 | PASS |
| V Si1-Si2 | 2.101086000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | -7.000000000090267e-06 | PASS |
| Intersite Occupation Si2 NN8 px-px | -2.396851000000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -1.810000000018741e-06 | PASS |
| Intersite Occupation Si2 NN9 s-s | 4.495000000000000e-05 | 4.513000000000000e-05 | 4.810000000000000e-07 | -1.800000000000017e-07 | PASS |