Input 09-etsf_io.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run foss-parallel-debug: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total k-points | 2.000000000000000e+00 | 2.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.142693265000000e+01 | -3.142693262000000e+01 | 1.570000000000000e-07 | -3.000000248221113e-08 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.768103100000000e-01 | -4.768102800000000e-01 | 2.380000000000000e-07 | -3.000000003972048e-08 | PASS |
| Hartree energy | 2.484390730000000e+00 | 2.484390760000000e+00 | 1.240000000000000e-07 | -3.000000026176508e-08 | PASS |
| Exchange energy | -8.244417629999999e+00 | -8.244417640000000e+00 | 1.100000000000000e-08 | 1.000000082740371e-08 | PASS |
| Correlation energy | -1.507700080000000e+00 | -1.507700000000000e+00 | 7.540000000000000e-04 | -8.000000017993614e-08 | PASS |
| Kinetic energy | 1.322897847000000e+01 | 1.322897847000000e+01 | 6.610000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -5.956981310000000e+00 | -5.956981300000001e+00 | 2.980000000000000e-06 | -9.999999051046871e-09 | PASS |
| k-point 1 (x) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (y) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| k-point 1 (z) | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.803890000000000e-01 | -2.803890000000000e-01 | 1.400000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | 5.291300000000000e-02 | 5.291200000000001e-02 | 2.650000000000000e-05 | 9.999999999940612e-07 | PASS |
| Eigenvalue 16 | 1.606410000000000e-01 | 1.606600000000000e-01 | 8.030000000000000e-05 | -1.899999999999125e-05 | PASS |
| Eigenvalue 18 | 1.652670000000000e-01 | 1.652690000000000e-01 | 8.260000000000001e-06 | -2.000000000002000e-06 | PASS |
| k-point 2 (x) | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 5.000000000000000e-01 | 5.000000000000000e-01 | 2.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.918740000000000e-01 | -1.918740000000000e-01 | 9.590000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -9.887600000000001e-02 | -9.890300000000000e-02 | 4.950000000000000e-05 | 2.699999999999925e-05 | PASS |
| Eigenvalue 16 | 1.151810000000000e-01 | 1.151810000000000e-01 | 5.760000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 18 | 2.172500000000000e-01 | 2.172500000000000e-01 | 1.090000000000000e-04 | 0.000000000000000e+00 | PASS |