Input 02-octopus_basics-basic_input_options.01-N_atom.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Number of inner points | 8.972700000000000e+04 | 8.972700000000000e+04 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Grid cutoff | 1.160586810000000e+03 | 1.160586810000000e+03 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Matrix vector products | 2.500000000000000e+01 | 2.500000000000000e+01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Converged eigenvectors | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total Energy | -2.622394222700000e+02 | -2.622403158000000e+02 | 9.829999999999999e-04 | 8.935300000416646e-04 | PASS |