Input 18-mgga.01-br89.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -6.750418960000000e+00 | -6.750418959999999e+00 | 3.380000000000000e-07 | -8.881784197001252e-16 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.998437430000000e+00 | -2.998437430000000e+00 | 1.500000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.641654290000000e+00 | 4.641654290000000e+00 | 2.320000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -3.071720390000000e+00 | -3.071720390000000e+00 | 1.540000000000000e-07 | 4.440892098500626e-16 | PASS |
| Exchange energy | -2.181920730000000e+00 | -2.181920730000000e+00 | 1.090000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084788872000000e+01 | 1.084788872000000e+01 | 5.420000000000000e-08 | 0.000000000000000e+00 | PASS |
| External energy | -2.005816814000000e+01 | -2.005816814000000e+01 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.499219000000000e+00 | -1.499219000000000e+00 | 7.500000000000000e-06 | 0.000000000000000e+00 | PASS |
| energy_density | 1.310557689513040e+01 | 1.310557689667000e+01 | 1.720000000000000e-09 | -1.539600447131306e-09 | PASS |