Input 07-mgga.04-br89_gs.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 2.700000000000000e+01 | 2.700000000000000e+01 | 4.480000000000000e-08 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 2.700000000000000e+01 | 2.700000000000000e+01 | 4.480000000000000e-08 | 0.000000000000000e+00 | PASS |
| Space group | 2.270000000000000e+02 | 2.270000000000000e+02 | 4.480000000000000e-08 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 2.400000000000000e+01 | 2.400000000000000e+01 | 4.480000000000000e-08 | 0.000000000000000e+00 | PASS |
| Total energy | -4.672839924000000e+01 | -4.672839923000000e+01 | 2.340000000000000e-07 | -1.000000082740371e-08 | PASS |
| Ion-ion energy | -4.294217323000000e+01 | -4.294217323000000e+01 | 2.150000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -4.444791480000000e+00 | -4.444791430000000e+00 | 2.220000000000000e-07 | -4.999999969612645e-08 | PASS |
| Hartree energy | 4.246899490000000e+00 | 4.246899510000000e+00 | 2.120000000000000e-07 | -2.000000076662900e-08 | PASS |
| Exchange energy | -1.298520125000000e+01 | -1.298520127000000e+01 | 6.600000000000000e-08 | 1.999999987845058e-08 | PASS |
| Correlation energy | -1.784916770000000e+00 | -1.784916760000000e+00 | 8.920000000000000e-08 | -1.000000016126990e-08 | PASS |
| Kinetic energy | 3.507938645000000e+01 | 3.507938656000000e+01 | 3.960000000000000e-07 | -1.099999948905861e-07 | PASS |
| External energy | -2.834239395000000e+01 | -2.834239360000000e+01 | 1.420000000000000e-06 | -3.500000040901341e-07 | PASS |
| Eigenvalue [ k=1, n=1 ] | -2.667360000000000e-01 | -2.667360000000000e-01 | 2.670000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=8 ] | -5.273800000000000e-02 | -5.273800000000000e-02 | 2.640000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=16 ] | 4.073520000000000e-01 | 4.073550000000000e-01 | 2.040000000000000e-05 | -3.000000000030756e-06 | PASS |
| Eigenvalue [ k=1, n=17 ] | 4.073520000000000e-01 | 4.073550000000000e-01 | 2.040000000000000e-05 | -3.000000000030756e-06 | PASS |
| Eigenvalue [ k=2, n=1 ] | -4.401110000000000e-01 | -4.401110000000000e-01 | 2.200000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=8 ] | -1.043670000000000e-01 | -1.043670000000000e-01 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=16 ] | 3.824370000000000e-01 | 3.824370000000000e-01 | 1.910000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=17 ] | 3.942300000000000e-01 | 3.942300000000000e-01 | 1.970000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=8, n=1 ] | -4.048420000000000e-01 | -4.048420000000000e-01 | 2.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=8, n=8 ] | -8.280899999999999e-02 | -8.280900000000001e-02 | 4.140000000000000e-05 | 1.387778780781446e-17 | PASS |
| Eigenvalue [ k=8, n=16 ] | 4.659170000000000e-01 | 4.659170000000000e-01 | 2.330000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=8, n=17 ] | 4.815840000000000e-01 | 4.815840000000000e-01 | 2.410000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=20,n=1 ] | -3.728130000000000e-01 | -3.728130000000000e-01 | 1.860000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=20,n=8 ] | 3.236000000000000e-03 | 3.236000000000000e-03 | 1.620000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=20,n=16 ] | 4.843900000000000e-01 | 4.843900000000000e-01 | 2.420000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=20,n=17 ] | 4.843900000000000e-01 | 4.843900000000000e-01 | 2.420000000000000e-04 | 0.000000000000000e+00 | PASS |