Input 10-intersite.02-silicon.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Total energy | -2.228706322100000e+02 | -2.228798547800000e+02 | 3.980000000000000e-06 | 9.222569999991492e-03 | FAIL |
| Ion-ion energy | -2.127032468100000e+02 | -2.127032468100000e+02 | 1.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.285293599999999e+00 | -8.330261000000000e+00 | 3.230000000000000e-06 | 4.496740000000088e-02 | FAIL |
| Hartree energy | 1.729526688000000e+01 | 1.729323236000000e+01 | 1.900000000000000e-06 | 2.034520000002260e-03 | FAIL |
| Exchange energy | -7.519599063000000e+01 | -7.519452739000000e+01 | 9.500000000000000e-07 | -1.463239999992538e-03 | FAIL |
| Correlation energy | -1.006136407000000e+01 | -1.006156422000000e+01 | 1.300000000000000e-07 | 2.001499999995104e-04 | FAIL |
| Kinetic energy | 8.937871127000000e+01 | 8.936860670000000e+01 | 2.200000000000000e-06 | 1.010456999999576e-02 | FAIL |
| External energy | -3.700069941000000e+01 | -3.699816760000000e+01 | 3.300000000000000e-06 | -2.531810000007795e-03 | FAIL |
| Hubbard energy | 5.416691290000000e+00 | 5.415811560000000e+00 | 5.390000000000000e-07 | 8.797300000003005e-04 | FAIL |
| V Si1-Si2 | 2.120195000000000e+00 | 2.101093000000000e+00 | 1.050000000000000e-05 | 1.910199999999973e-02 | FAIL |
| Intersite Occupation Si2 NN8 px-px | -2.406205000000000e-01 | -2.396832900000000e-01 | 2.010000000000000e-06 | -9.372099999999939e-04 | FAIL |
| Intersite Occupation Si2 NN9 s-s | -1.335953800000000e-01 | 4.513000000000000e-05 | 4.810000000000000e-07 | -1.336405100000000e-01 | FAIL |