Input 07-mgga.05-br89_primitive.inp
Commits >
Commit 08a5f74afd5d598cfac916cc3bce9be78be030c2 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 9.000000000000000e+00 | 9.000000000000000e+00 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 9.000000000000000e+00 | 9.000000000000000e+00 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Space group | 1.910000000000000e+02 | 1.910000000000000e+02 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 1.200000000000000e+01 | 1.200000000000000e+01 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Total energy | -1.156028264000000e+01 | -1.156028243000000e+01 | 2.310000000000000e-07 | -2.099999996119095e-07 | PASS |
| Ion-ion energy | -1.980012852000000e+01 | -1.980012852000000e+01 | 9.900000000000000e-08 | -3.552713678800501e-15 | PASS |
| Eigenvalues sum | -4.187673730000000e+00 | -4.187672215000000e+00 | 1.670000000000000e-06 | -1.515000000118505e-06 | PASS |
| Hartree energy | -1.122754400000000e+01 | -1.122754400000000e+01 | 5.610000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -3.187210870000000e+00 | -3.187210870000000e+00 | 1.590000000000000e-07 | 4.440892098500626e-16 | PASS |
| Correlation energy | -4.390451800000000e-01 | -4.390451800000000e-01 | 2.200000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 8.469848790000000e+00 | 8.469848720000000e+00 | 7.700000000000000e-08 | 7.000000046275545e-08 | PASS |
| External energy | 1.462379714000000e+01 | 1.462379582000000e+01 | 1.470000000000000e-06 | 1.320000000859523e-06 | PASS |
| Eigenvalue [ k=1, n=1 ] | -9.218320000000000e-01 | -9.218450000000000e-01 | 4.610000000000000e-05 | 1.300000000004076e-05 | PASS |
| Eigenvalue [ k=2, n=1 ] | -8.239990000000000e-01 | -8.240030000000000e-01 | 4.120000000000000e-05 | 4.000000000004000e-06 | PASS |