Input 13-primitive.01-diamond.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 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.147039131000000e+01 | -1.147039131000000e+01 | 5.740000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.073490075000000e+01 | -1.073490075000000e+01 | 5.370000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -8.258593600000000e-01 | -8.258593600000000e-01 | 4.130000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.000006560000000e+00 | 1.000000000000000e+00 | 5.000000000000000e+00 | 6.560000000099819e-06 | PASS |
| Exchange energy | -3.101062390000000e+00 | -3.101062390000000e+00 | 1.550000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.450169100000000e-01 | -4.450170100000000e-01 | 2.230000000000000e-07 | 1.000000000028756e-07 | PASS |
| Kinetic energy | 8.621042890000000e+00 | 8.621042890000000e+00 | 4.310000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -6.810460720000000e+00 | -6.810460720000000e+00 | 3.410000000000000e-07 | 0.000000000000000e+00 | PASS |
| dipole 2-5 | 1.379795387651000e+00 | 7.127880204880001e-01 | 7.280000000000000e-01 | 6.670073671630000e-01 | PASS |
| dipole 4-7 | 5.700040260260000e-01 | 1.031163079966000e+00 | 5.110000000000000e-01 | -4.611590539400001e-01 | PASS |
| k-point 50 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 50 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 50 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -5.566680000000001e-01 | -5.566920000000000e-01 | 2.780000000000000e-05 | 2.399999999991298e-05 | PASS |
| Eigenvalue 2 | 2.162550000000000e-01 | 2.162500000000000e-01 | 1.080000000000000e-04 | 5.000000000005000e-06 | PASS |
| Eigenvalue 3 | 2.162550000000000e-01 | 2.162500000000000e-01 | 1.080000000000000e-04 | 5.000000000005000e-06 | PASS |
| Eigenvalue 4 | 2.162550000000000e-01 | 2.162510000000000e-01 | 1.080000000000000e-05 | 4.000000000004000e-06 | PASS |
| k-point 75 (x) | 5.555600000000000e-02 | 5.555600000000001e-02 | 2.780000000000000e-05 | -6.938893903907228e-18 | PASS |
| k-point 75 (y) | 5.555600000000000e-02 | 5.555600000000001e-02 | 2.780000000000000e-05 | -6.938893903907228e-18 | PASS |
| k-point 75 (z) | 5.555600000000000e-02 | 5.555600000000001e-02 | 2.780000000000000e-05 | -6.938893903907228e-18 | PASS |
| Eigenvalue 1 | -5.535340000000000e-01 | -5.535580000000000e-01 | 2.770000000000000e-05 | 2.400000000002400e-05 | PASS |
| Eigenvalue 2 | 1.954540000000000e-01 | 1.954500000000000e-01 | 9.770000000000000e-05 | 3.999999999976245e-06 | PASS |
| Eigenvalue 3 | 2.107490000000000e-01 | 2.107450000000000e-01 | 1.050000000000000e-05 | 4.000000000004000e-06 | PASS |
| Eigenvalue 4 | 2.107490000000000e-01 | 2.107450000000000e-01 | 1.050000000000000e-05 | 4.000000000004000e-06 | PASS |