Input 15-bandstructure.01-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_autotools: [foss2022a-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 | 6.400000000000000e+01 | 6.400000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 6.400000000000000e+01 | 6.400000000000000e+01 | 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 | -7.928272600000000e+00 | -7.928272600000001e+00 | 3.960000000000000e-06 | 8.881784197001252e-16 | PASS |
| Ion-ion energy | -7.857800700000000e+00 | -7.857800800000000e+00 | 3.930000000000000e-06 | 9.999999939225290e-08 | PASS |
| Eigenvalues sum | -2.534915700000000e-01 | -2.534915700000000e-01 | 1.270000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 5.493928100000000e-01 | 5.493928100000000e-01 | 2.750000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.034441550000000e+00 | -2.034441550000000e+00 | 1.020000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.750282700000000e-01 | -3.750282700000000e-01 | 1.880000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 3.079961030000000e+00 | 3.079961030000000e+00 | 1.540000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.290355910000000e+00 | -1.290355910000000e+00 | 6.450000000000000e-08 | 2.220446049250313e-16 | PASS |
| DOS E Fermi | 1.546220000000000e-01 | 1.546220000000000e-01 | 7.730000000000001e-06 | 0.000000000000000e+00 | PASS |
| DOS energy 2 | -3.978040000000000e-01 | -3.978090000000000e-01 | 1.990000000000000e-05 | 5.000000000032756e-06 | PASS |
| DOS value 2 | 1.214320000000000e-01 | 1.214310000000000e-01 | 6.070000000000000e-06 | 1.000000000001000e-06 | PASS |
| DOS energy 442 | 1.867270000000000e-01 | 1.867270000000000e-01 | 9.340000000000000e-06 | 0.000000000000000e+00 | PASS |
| DOS value 442 | 6.672450000000000e-01 | 6.672360000000001e-01 | 3.340000000000000e-05 | 8.999999999925734e-06 | PASS |
| Angle alpha | 6.000000000000000e+01 | 6.000000000000000e+01 | 6.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Angle beta | 6.000000000000000e+01 | 6.000000000000000e+01 | 6.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Angle gamma | 6.000000000000000e+01 | 6.000000000000000e+01 | 6.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| PDOS energy 1 tot | 7.511700000000000e-02 | 7.511600000000000e-02 | 3.760000000000000e-05 | 1.000000000001000e-06 | PASS |
| PDOS energy 1 py | 2.503900000000000e-02 | 2.503900000000000e-02 | 1.250000000000000e-05 | 0.000000000000000e+00 | PASS |
| PDOS energy 1 pz | 2.503900000000000e-02 | 2.503900000000000e-02 | 1.250000000000000e-05 | 0.000000000000000e+00 | PASS |
| PDOS energy 1 px | 2.503900000000000e-02 | 2.503900000000000e-02 | 1.250000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.873190000000000e-01 | -2.873230000000000e-01 | 1.440000000000000e-05 | 4.000000000004000e-06 | PASS |
| Eigenvalue 4 | 1.546220000000000e-01 | 1.546220000000000e-01 | 7.730000000000001e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.574420000000000e-01 | -2.574460000000000e-01 | 1.290000000000000e-05 | 4.000000000004000e-06 | PASS |
| Eigenvalue 4 | 1.264270000000000e-01 | 1.264270000000000e-01 | 6.320000000000000e-06 | 0.000000000000000e+00 | PASS |