Input 13-primitive.02-graphene.inp
Commits >
Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 >
Run GCI_foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.145704105000000e+01 | -1.145703855000000e+01 | 2.750000000000000e-06 | -2.500000000793534e-06 | PASS |
| Ion-ion energy | -1.980012852000000e+01 | -1.980012852000000e+01 | 9.900000000000000e-08 | -3.552713678800501e-15 | PASS |
| Exchange energy | -3.036481700000000e+00 | -3.036481640000000e+00 | 1.520000000000000e-07 | -6.000000007944095e-08 | PASS |
| Correlation energy | -4.385009000000000e-01 | -4.385007800000000e-01 | 2.190000000000000e-07 | -1.200000000478596e-07 | PASS |
| Eigenvalues sum | -4.007711100000000e+00 | -4.007709240000000e+00 | 2.050000000000000e-06 | -1.860000000242223e-06 | PASS |
| Hartree energy | -1.128225294000000e+01 | -1.128225359000000e+01 | 7.150000000000000e-07 | 6.500000004905360e-07 | PASS |
| Kinetic energy | 8.317310750000001e+00 | 8.317310365000001e+00 | 4.240000000000000e-07 | 3.849999998806197e-07 | PASS |
| External energy | 1.478301727000000e+01 | 1.478301820000000e+01 | 1.070000000000000e-06 | -9.300000005652009e-07 | PASS |
| k-point 26 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 26 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 26 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -8.751170000000000e-01 | -8.751290000000000e-01 | 4.380000000000000e-05 | 1.200000000001200e-05 | PASS |
| Eigenvalue 2 | -4.495580000000000e-01 | -4.495570000000000e-01 | 2.250000000000000e-05 | -1.000000000028756e-06 | PASS |
| Eigenvalue 3 | -2.814110000000000e-01 | -2.814100000000000e-01 | 1.410000000000000e-04 | -1.000000000028756e-06 | PASS |
| Eigenvalue 4 | -2.814110000000000e-01 | -2.814100000000000e-01 | 1.410000000000000e-04 | -1.000000000028756e-06 | PASS |
| k-point 34 (x) | 3.333330000000000e-01 | 3.333330000000000e-01 | 1.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| k-point 34 (y) | 3.333330000000000e-01 | 3.333330000000000e-01 | 1.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| k-point 34 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.670000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -6.213890000000000e-01 | -6.213900000000000e-01 | 3.110000000000000e-04 | 1.000000000028756e-06 | PASS |
| Eigenvalue 2 | -6.206350000000000e-01 | -6.206360000000000e-01 | 3.100000000000000e-05 | 9.999999999177334e-07 | PASS |
| Eigenvalue 3 | -5.601110000000000e-01 | -5.601110000000000e-01 | 2.800000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -1.676840000000000e-01 | -1.676820000000000e-01 | 8.379999999999999e-06 | -2.000000000002000e-06 | PASS |