Input 23-hybrids.01-ace.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run foss_mpi_debug_autotools: [foss2023a-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 | -1.789442299000000e+01 | -1.789442298000000e+01 | 8.950000000000000e-08 | -1.000000082740371e-08 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.788695808000000e+01 | -1.788695806000000e+01 | 8.940000000000001e-08 | -2.000000165480742e-08 | PASS |
| Hartree energy | 7.464910000000000e-03 | 7.464910000000000e-03 | 3.730000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.701107300000000e-01 | 2.701107200000000e-01 | 1.350000000000000e-07 | 9.999999994736442e-09 | PASS |
| External energy | -1.691481625000000e+01 | -1.691481625000000e+01 | 8.460000000000000e-08 | 0.000000000000000e+00 | PASS |
| k-point 2 (x) | 2.500000000000000e-02 | 2.500000000000000e-02 | 1.000000000000000e-15 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -9.128650000000000e+00 | -9.128650000000000e+00 | 4.560000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -7.118487000000000e+00 | -7.118487000000000e+00 | 3.560000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -6.947847000000000e+00 | -6.947847000000000e+00 | 3.470000000000000e-05 | 0.000000000000000e+00 | PASS |