Input 19-unfolding.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 6.400000000000000e+01 | 6.400000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 2.270000000000000e+02 | 2.270000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 2.400000000000000e+01 | 2.400000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.180448319000000e+01 | -3.180448319000000e+01 | 1.590000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -3.143120280000000e+01 | -3.143120280000000e+01 | 1.570000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.124462030000000e+00 | -1.124462030000000e+00 | 5.620000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.173900900000000e+00 | 2.173900900000000e+00 | 1.090000000000000e-06 | 0.000000000000000e+00 | PASS |
| Exchange energy | -8.124171920000000e+00 | -8.124171920000000e+00 | 4.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.499133400000000e+00 | -1.499133400000000e+00 | 7.500000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.241586423000000e+01 | 1.241586423000000e+01 | 6.209999999999999e-08 | 0.000000000000000e+00 | PASS |
| External energy | -5.339740200000000e+00 | -5.339740200000000e+00 | 5.340000000000000e-14 | 0.000000000000000e+00 | PASS |
| geometry size | 8.000000000000000e+00 | 8.000000000000000e+00 | 8.000000000000000e-02 | 0.000000000000000e+00 | PASS |
| geometry 4 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| geometry 4 3 | -2.698804000000000e+00 | -2.698804000000000e+00 | 1.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| geometry 4 4 | -2.698804000000000e+00 | -2.698804000000000e+00 | 1.350000000000000e-05 | 0.000000000000000e+00 | PASS |
| geometry 8 1 | 1.349402000000000e+00 | 1.349402000000000e+00 | 6.750000000000000e-06 | 0.000000000000000e+00 | PASS |
| geometry 8 2 | -1.349402000000000e+00 | -1.349402000000000e+00 | 6.750000000000000e-06 | 0.000000000000000e+00 | PASS |
| geometry 8 3 | -1.349402000000000e+00 | -1.349402000000000e+00 | 6.750000000000000e-06 | 0.000000000000000e+00 | PASS |
| crystal size | 2.160000000000000e+02 | 2.160000000000000e+02 | 1.080000000000000e+01 | 0.000000000000000e+00 | PASS |
| crystal 14 1 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| crystal 14 3 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| crystal 14 4 | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| crystal 70 1 | -5.100000000000000e+00 | -5.100000000000000e+00 | 5.100000000000000e-02 | 0.000000000000000e+00 | PASS |
| crystal 70 2 | 1.020000000000000e+01 | 1.020000000000000e+01 | 5.100000000000000e-03 | 0.000000000000000e+00 | PASS |
| crystal 70 3 | -1.530000000000000e+01 | -1.530000000000000e+01 | 7.650000000000000e-01 | 0.000000000000000e+00 | PASS |
| DOS E Fermi | 1.394280000000000e-01 | 1.394280000000000e-01 | 6.970000000000000e-06 | 0.000000000000000e+00 | PASS |
| DOS energy 2 | -4.062620000000000e-01 | -4.052725000000000e-01 | 1.190000000000000e-03 | -9.894999999999765e-04 | PASS |
| DOS value 2 | 4.636070000000000e-01 | 4.676695000000000e-01 | 4.810000000000000e-03 | -4.062499999999969e-03 | PASS |
| DOS energy 442 | 2.598310000000000e-01 | 2.553705000000000e-01 | 5.110000000000000e-03 | 4.460499999999978e-03 | PASS |
| DOS value 442 | 1.545330000000000e+00 | 1.701100000000000e+00 | 1.740000000000000e-01 | -1.557700000000000e-01 | PASS |
| k-point 4 (x) | 3.750000000000000e-01 | 3.750000000000000e-01 | 1.740000000000000e-01 | 0.000000000000000e+00 | PASS |
| k-point 4 (y) | 3.750000000000000e-01 | 3.750000000000000e-01 | 1.740000000000000e-01 | 0.000000000000000e+00 | PASS |
| k-point 4 (z) | 3.750000000000000e-01 | 3.750000000000000e-01 | 1.740000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.248490000000000e-01 | -2.249120000000000e-01 | 1.740000000000000e-01 | 6.300000000000749e-05 | PASS |
| Eigenvalue 8 | -6.730200000000000e-02 | -6.734500000000000e-02 | 1.740000000000000e-01 | 4.300000000000137e-05 | PASS |
| Eigenvalue 16 | 1.098510000000000e-01 | 1.098200000000000e-01 | 1.740000000000000e-01 | 3.100000000000325e-05 | PASS |
| Eigenvalue 17 | 2.232470000000000e-01 | 2.190580000000000e-01 | 4.770000000000000e-03 | 4.188999999999998e-03 | PASS |
| k-point 2 (x) | 3.750000000000000e-01 | 3.750000000000000e-01 | 1.880000000000000e-02 | 0.000000000000000e+00 | PASS |
| k-point 2 (y) | 1.250000000000000e-01 | 1.250000000000000e-01 | 1.880000000000000e-02 | 0.000000000000000e+00 | PASS |
| k-point 2 (z) | 1.250000000000000e-01 | 1.250000000000000e-01 | 1.880000000000000e-02 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.604130000000000e-01 | -2.604130000000000e-01 | 1.300000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -1.404000000000000e-03 | -1.404000000000000e-03 | 7.020000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 16 | 1.045230000000000e-01 | 1.045230000000000e-01 | 5.230000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | 1.923260000000000e-01 | 1.923260000000000e-01 | 9.619999999999999e-06 | 0.000000000000000e+00 | PASS |
| k-point 3 (x) | 3.750000000000000e-01 | 3.750000000000000e-01 | 1.880000000000000e-02 | 0.000000000000000e+00 | PASS |
| k-point 3 (y) | 3.750000000000000e-01 | 3.750000000000000e-01 | 1.880000000000000e-02 | 0.000000000000000e+00 | PASS |
| k-point 3 (z) | 1.250000000000000e-01 | 1.250000000000000e-01 | 1.880000000000000e-02 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.414790000000000e-01 | -2.414790000000000e-01 | 1.210000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -1.782600000000000e-02 | -1.782600000000000e-02 | 8.909999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 16 | 1.207310000000000e-01 | 1.207310000000000e-01 | 6.040000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 17 | 2.070400000000000e-01 | 2.070400000000000e-01 | 1.040000000000000e-04 | 0.000000000000000e+00 | PASS |