Input 07-mgga.01-tb09_gs_symm.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 | 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 | -4.666798154000000e+01 | -4.666798153000001e+01 | 2.330000000000000e-07 | -9.999993721976352e-09 | PASS |
| Eigenvalues sum | -3.847722140000000e+00 | -3.847722140000000e+00 | 1.920000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.314588290000000e+00 | 4.314588280000001e+00 | 2.160000000000000e-07 | 9.999999051046871e-09 | PASS |
| Correlation energy | -1.785935060000000e+00 | -1.785935060000000e+00 | 8.930000000000000e-08 | 2.220446049250313e-16 | PASS |
| Kinetic energy | 3.517331378000000e+01 | 3.517331375000000e+01 | 1.760000000000000e-07 | 3.000000248221113e-08 | PASS |
| External energy | -2.847874446000000e+01 | -2.847874442000000e+01 | 1.420000000000000e-07 | -3.999999975690116e-08 | PASS |
| Ion-ion energy | -4.294217323000000e+01 | -4.294217323000000e+01 | 2.150000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.294903084000000e+01 | -1.294903084000000e+01 | 6.470000000000000e-08 | 0.000000000000000e+00 | PASS |
| Direct gap | 2.297000000000000e-01 | 2.297000000000000e-01 | 1.150000000000000e-03 | 0.000000000000000e+00 | PASS |
| Indirect gap | 2.135000000000000e-01 | 2.135000000000000e-01 | 1.070000000000000e-03 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=1 ] | -2.419800000000000e-01 | -2.419800000000000e-01 | 1.210000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=8 ] | -3.929200000000000e-02 | -3.929200000000000e-02 | 1.960000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=16 ] | 4.104660000000000e-01 | 4.104660000000000e-01 | 2.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=1, n=17 ] | 4.104660000000000e-01 | 4.104660000000000e-01 | 2.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=1 ] | -4.070910000000000e-01 | -4.070910000000000e-01 | 2.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=8 ] | -8.623599999999999e-02 | -8.623599999999999e-02 | 8.620000000000000e-16 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=16 ] | 3.942900000000000e-01 | 3.942900000000000e-01 | 1.970000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [ k=2, n=17 ] | 4.006700000000000e-01 | 4.006700000000000e-01 | 2.000000000000000e-04 | 0.000000000000000e+00 | PASS |