Input 02-cu2_hgh.02_gs_current.inp
Commits >
Commit 08a5f74afd5d598cfac916cc3bce9be78be030c2 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -1.047760015800000e+02 | -1.047760015800000e+02 | 5.240000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.438210385000000e+01 | -1.438210383000000e+01 | 7.190000000000000e-08 | -1.999999987845058e-08 | PASS |
| Hartree energy | 1.253938398000000e+02 | 1.253938398100000e+02 | 1.100000000000000e-08 | -9.999993721976352e-09 | PASS |
| Int[n*v_xc] | -1.988151187000000e+01 | -1.988151187500000e+01 | 5.500000000000000e-09 | 4.999996860988176e-09 | PASS |
| Exchange energy | -1.374297524000000e+01 | -1.374297524000000e+01 | 6.870000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.388594580000000e+00 | -1.388594580000000e+00 | 6.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.493881394800000e+02 | 1.493881394850000e+02 | 7.470000000000000e-09 | -4.999975544706103e-09 | PASS |
| External energy | -3.946764110500000e+02 | -3.946764110650000e+02 | 1.650000000000000e-08 | 1.500001189924660e-08 | PASS |
| Current 1 pos | -4.200000000000000e+00 | -4.200000000000000e+00 | 2.100000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 1 val | -4.788159341998470e-03 | -4.788159346989456e-03 | 5.880000000000001e-11 | 4.990985923158942e-12 | PASS |
| Current 2 pos | -2.450000000000000e+00 | -2.450000000000000e+00 | 2.450000000000000e-14 | 0.000000000000000e+00 | PASS |
| Current 2 val | -3.563583923091550e-01 | -3.563583925513770e-01 | 2.660000000000000e-10 | 2.422220202191738e-10 | PASS |
| Current 3 pos | -7.000000000000000e-01 | -7.000000000000000e-01 | 3.500000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 3 val | -1.838112697720440e-02 | -1.838112703432700e-02 | 8.700000000000000e-11 | 5.712260178758477e-11 | PASS |
| Current 4 pos | 0.000000000000000e+00 | 8.000000000000000e-01 | 4.000000000000000e+00 | -8.000000000000000e-01 | PASS |
| Current 4 val | 2.061082126274570e-11 | 1.543876420610100e-11 | 5.690000000000000e-12 | 5.172057056644700e-12 | PASS |
| Current 5 pos | 2.100000000000000e+00 | 3.200000000000000e+00 | 1.600000000000000e+00 | -1.100000000000000e+00 | PASS |
| Current 5 val | 5.296285143859080e-02 | 5.296285144910410e-02 | 1.160000000000000e-11 | -1.051329856505134e-11 | PASS |
| Current 6 pos | 2.450000000000000e+00 | 3.600000000000000e+00 | 1.800000000000000e+00 | -1.149999999999999e+00 | PASS |
| Current 6 val | 3.563583926625530e-01 | 3.563583927971420e-01 | 1.480000000000000e-10 | -1.345890066062339e-10 | PASS |
| Current 7 pos | 2.800000000000000e+00 | 2.800000000000000e+00 | 2.800000000000000e-14 | -4.440892098500626e-16 | PASS |
| Current 7 val | 1.450642837918210e-01 | 1.450642838505000e-01 | 6.450000000000000e-11 | -5.867897834299640e-11 | PASS |
| Eigenvalue 1 | -2.051997000000000e+00 | -2.051997000000000e+00 | 1.030000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.051782000000000e+00 | -2.051782000000000e+00 | 2.050000000000000e-14 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -7.873440000000000e-01 | -7.873440000000000e-01 | 3.940000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -7.584330000000000e-01 | -7.584330000000000e-01 | 3.790000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -2.953840000000000e-01 | -2.953840000000000e-01 | 1.480000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 | -2.773900000000000e-01 | -2.773900000000000e-01 | 2.770000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -2.672620000000000e-01 | -2.672620000000000e-01 | 1.340000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.281280000000000e-01 | -2.281280000000000e-01 | 1.140000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -2.155720000000000e-01 | -2.155720000000000e-01 | 1.080000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | -1.610570000000000e-01 | -1.610570000000000e-01 | 8.049999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 11 | -9.859200000000000e-02 | -9.859200000000001e-02 | 4.930000000000000e-05 | 1.387778780781446e-17 | PASS |
| Eigenvalue 12 | -8.548900000000000e-02 | -8.548900000000001e-02 | 4.270000000000000e-07 | 1.387778780781446e-17 | PASS |
| Eigenvalue 13 | -5.360500000000000e-02 | -5.360500000000001e-02 | 2.680000000000000e-05 | 6.938893903907228e-18 | PASS |