Input 18-mgga.01-br89.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_cuda_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 |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.499312000000000e+00 | -1.499312000000000e+00 | 7.500000000000000e-14 | -2.220446049250313e-16 | PASS |
| energy_density | 1.310598137969880e+01 | 1.310568217277475e+01 | 3.470000000000000e-04 | 2.992069240512762e-04 | PASS |
| Total energy | -6.750545080000000e+00 | -6.750545089999999e+00 | 1.100000000000000e-08 | 9.999999051046871e-09 | 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 | -2.998623830000000e+00 | -2.998623835000000e+00 | 5.500000000000000e-09 | 4.999999969612645e-09 | PASS |
| Hartree energy | 4.641743600000000e+00 | 4.641743610000000e+00 | 2.320000000000000e-07 | -9.999999939225290e-09 | PASS |
| Int[n*v_xc] | -3.071774170000000e+00 | -3.071774180000000e+00 | 1.540000000000000e-07 | 9.999999939225290e-09 | PASS |
| Exchange energy | -2.181955170000000e+00 | -2.181955170000000e+00 | 2.180000000000000e-14 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 1.084814220000000e+01 | 1.084814221000000e+01 | 5.420000000000000e-08 | -1.000000082740371e-08 | PASS |
| External energy | -2.005847237000000e+01 | -2.005847238500000e+01 | 1.650000000000000e-08 | 1.500000124110556e-08 | PASS |