Input 20-masked_periodic_boundaries.01-graphene.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.030054875000000e+01 | -1.030054875000000e+01 | 5.150000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.980012852000000e+01 | -1.980012852000000e+01 | 9.900000000000000e-08 | -3.552713678800501e-15 | PASS |
| Eigenvalues sum | -1.308209760000000e+00 | -1.308209760000000e+00 | 6.540000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | -9.655342030000000e+00 | -9.655342030000000e+00 | 4.830000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -3.285898640000000e+00 | -3.285898640000000e+00 | 1.640000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -4.518011800000000e-01 | -4.518011500000000e-01 | 2.260000000000000e-07 | -3.000000003972048e-08 | PASS |
| Kinetic energy | 1.130397498000000e+01 | 1.130397498000000e+01 | 5.650000000000000e-08 | -1.776356839400250e-15 | PASS |
| External energy | 1.158864608000000e+01 | 1.158864608000000e+01 | 5.790000000000000e-08 | 0.000000000000000e+00 | PASS |