Input 17-aluminium.01-gs.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_opt_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Total k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Space group | 2.250000000000000e+02 | 2.250000000000000e+02 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 4.800000000000000e+01 | 4.800000000000000e+01 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Total energy | -9.742770790000000e+00 | -9.742770790000000e+00 | 4.870000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -9.995171780000000e+00 | -9.995171780000000e+00 | 5.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | 3.551507300000000e-01 | 3.551507300000000e-01 | 1.780000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.252956000000000e-02 | 1.252990000000000e-02 | 6.260000000000000e-07 | -3.399999999997155e-07 | PASS |
| Exchange energy | -3.745441770000000e+00 | -3.745441770000000e+00 | 1.870000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -6.969767200000000e-01 | -6.969770100000000e-01 | 3.480000000000000e-07 | 2.900000000138903e-07 | PASS |
| Kinetic energy | 3.093770480000000e+00 | 3.093770480000000e+00 | 1.550000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | 1.588519430000000e+00 | 1.588519430000000e+00 | 7.940000000000000e-08 | 2.220446049250313e-16 | PASS |
| Eigenvalue [ k = 1, n = 1 ] | -2.338700000000000e-02 | -2.338700000000000e-02 | 1.170000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k = 1, n = 2 ] | -2.338700000000000e-02 | -2.338700000000000e-02 | 1.170000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k = 1, n = 4 ] | -2.338700000000000e-02 | -2.338700000000000e-02 | 1.170000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k = 1, n = 5 ] | 2.103890000000000e-01 | 2.103880000000000e-01 | 1.050000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 1, n = 6 ] | 2.103890000000000e-01 | 2.103880000000000e-01 | 1.050000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 1, n = 7 ] | 2.103890000000000e-01 | 2.103880000000000e-01 | 1.050000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 1, n = 8 ] | 2.103890000000000e-01 | 2.103880000000000e-01 | 1.050000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 2, n = 1 ] | -2.338700000000000e-02 | -2.338700000000000e-02 | 1.170000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k = 2, n = 2 ] | -2.338700000000000e-02 | -2.338700000000000e-02 | 1.170000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k = 2, n = 3 ] | -2.338700000000000e-02 | -2.338700000000000e-02 | 1.170000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k = 2, n = 4 ] | -2.338700000000000e-02 | -2.338700000000000e-02 | 1.170000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k = 2, n = 5 ] | 2.103890000000000e-01 | 2.103880000000000e-01 | 1.050000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 2, n = 6 ] | 2.103890000000000e-01 | 2.103880000000000e-01 | 1.050000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 2, n = 7 ] | 2.103890000000000e-01 | 2.103880000000000e-01 | 1.050000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 2, n = 8 ] | 2.103890000000000e-01 | 2.103880000000000e-01 | 1.050000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 3, n = 1 ] | 1.649800000000000e-02 | 1.649700000000000e-02 | 8.250000000000001e-06 | 9.999999999975306e-07 | PASS |
| Eigenvalue [ k = 3, n = 2 ] | 1.649800000000000e-02 | 1.649700000000000e-02 | 8.250000000000001e-06 | 9.999999999975306e-07 | PASS |
| Eigenvalue [ k = 3, n = 3 ] | 1.649800000000000e-02 | 1.649700000000000e-02 | 8.250000000000001e-06 | 9.999999999975306e-07 | PASS |
| Eigenvalue [ k = 3, n = 4 ] | 1.649800000000000e-02 | 1.649700000000000e-02 | 8.250000000000001e-06 | 9.999999999975306e-07 | PASS |
| Eigenvalue [ k = 3, n = 5 ] | 9.567700000000000e-02 | 9.567600000000000e-02 | 4.780000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 3, n = 6 ] | 9.567700000000000e-02 | 9.567600000000000e-02 | 4.780000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 3, n = 7 ] | 9.567700000000000e-02 | 9.567600000000000e-02 | 4.780000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 3, n = 8 ] | 9.567700000000000e-02 | 9.567600000000000e-02 | 4.780000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 4, n = 1 ] | 1.649800000000000e-02 | 1.649700000000000e-02 | 8.250000000000001e-06 | 9.999999999975306e-07 | PASS |
| Eigenvalue [ k = 4, n = 2 ] | 1.649800000000000e-02 | 1.649700000000000e-02 | 8.250000000000001e-06 | 9.999999999975306e-07 | PASS |
| Eigenvalue [ k = 4, n = 3 ] | 1.649800000000000e-02 | 1.649700000000000e-02 | 8.250000000000001e-06 | 9.999999999975306e-07 | PASS |
| Eigenvalue [ k = 4, n = 4 ] | 1.649800000000000e-02 | 1.649700000000000e-02 | 8.250000000000001e-06 | 9.999999999975306e-07 | PASS |
| Eigenvalue [ k = 4, n = 5 ] | 9.567700000000000e-02 | 9.567600000000000e-02 | 4.780000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 4, n = 6 ] | 9.567700000000000e-02 | 9.567600000000000e-02 | 4.780000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 4, n = 7 ] | 9.567700000000000e-02 | 9.567600000000000e-02 | 4.780000000000000e-05 | 1.000000000001000e-06 | PASS |
| Eigenvalue [ k = 4, n = 8 ] | 9.567700000000000e-02 | 9.567600000000000e-02 | 4.780000000000000e-05 | 1.000000000001000e-06 | PASS |