Input 07-mgga.05-br89_primitive.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run intel_mpi_autotools: [intel2023a-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 | -1.156028264000000e+01 | 5.780000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.980012852000000e+01 | -1.980012852000000e+01 | 9.900000000000000e-08 | -3.552713678800501e-15 | PASS |
| Eigenvalues sum | -4.187673730000000e+00 | -4.187673730000000e+00 | 2.090000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | -1.122754401000000e+01 | -1.122754400000000e+01 | 5.610000000000000e-08 | -1.000000082740371e-08 | PASS |
| Exchange energy | -3.187210860000000e+00 | -3.187210870000000e+00 | 1.590000000000000e-07 | 1.000000038331450e-08 | PASS |
| Correlation energy | -4.390451800000000e-01 | -4.390451800000000e-01 | 2.200000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 8.469848740000000e+00 | 8.469848790000000e+00 | 4.230000000000000e-07 | -5.000000058430487e-08 | PASS |
| External energy | 1.462379720000000e+01 | 1.462379714000000e+01 | 7.310000000000000e-08 | 5.999999963535174e-08 | 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 |