Input 18-mgga.03-lda.inp
Commits >
Commit 91746b7e50d5ea0025b393f8233f16beebc5d069 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 5.220000000000000e-06 | 0.000000000000000e+00 | PASS |
| Total energy | -6.665659940000000e+00 | -6.665659940000000e+00 | 3.330000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.781904430000000e+00 | -2.781904430000000e+00 | 1.390000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.535788790000000e+00 | 4.535788790000000e+00 | 2.270000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -2.705049300000000e+00 | -2.705049300000000e+00 | 2.710000000000000e-14 | -4.440892098500626e-16 | PASS |
| Exchange energy | -1.906834330000000e+00 | -1.906834330000000e+00 | 9.529999999999999e-10 | 2.220446049250313e-16 | PASS |
| Correlation energy | -1.461816900000000e-01 | -1.461816900000000e-01 | 7.310000000000000e-08 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.052810262000000e+01 | 1.052810262000000e+01 | 5.260000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -1.967653879000000e+01 | -1.967653879000000e+01 | 1.970000000000000e-13 | 3.552713678800501e-15 | PASS |
| Eigenvalue [1] | -1.390952000000000e+00 | -1.390952000000000e+00 | 6.950000000000000e-06 | 0.000000000000000e+00 | PASS |