Input 18-Bi_pseudodojo_fr.01-gs.inp
Commits >
Commit bb686499811dbfe67b92ca3aeb5b2659998636fa >
Run GCI_foss-cmake: [foss2022a-mpi, foss-full-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 | -8.158834967000000e+01 | -8.158834999999999e+01 | 4.080000000000000e-06 | 3.299999917771856e-07 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.150402621000000e+01 | -1.150402635000000e+01 | 1.840000000000000e-07 | 1.400000009255109e-07 | PASS |
| Hartree energy | 6.122738720000000e+01 | 6.122738745000000e+01 | 3.520000000000000e-07 | -2.499999993688107e-07 | PASS |
| Int[n*v_xc] | -1.230937727000000e+01 | -1.230937732000000e+01 | 6.150000000000000e-08 | 5.000000058430487e-08 | PASS |
| Exchange energy | -1.938297421000000e+01 | -1.938297424000000e+01 | 9.690000000000000e-08 | 2.999999892949745e-08 | PASS |
| Correlation energy | -1.783339320000000e+00 | -1.783339330000000e+00 | 8.920000000000000e-08 | 9.999999939225290e-09 | PASS |
| Kinetic energy | 3.886932979000000e+01 | 3.886932990000000e+01 | 1.940000000000000e-07 | -1.099999948905861e-07 | PASS |
| External energy | -1.605187078500000e+02 | -1.605187081600000e+02 | 5.510000000000000e-07 | 3.099999901223782e-07 | PASS |
| Eigenvalue [1] | -1.055591000000000e+00 | -1.055591000000000e+00 | 5.280000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2] | -1.055591000000000e+00 | -1.055591000000000e+00 | 5.280000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [5] | -9.463230000000000e-01 | -9.463230000000000e-01 | 4.730000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [6] | -9.463230000000000e-01 | -9.463230000000000e-01 | 4.730000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [11] | -5.365710000000000e-01 | -5.365710000000000e-01 | 2.680000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [12] | -5.365710000000000e-01 | -5.365710000000000e-01 | 2.680000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [13] | -2.268000000000000e-01 | -2.268000000000000e-01 | 1.130000000000000e-03 | 0.000000000000000e+00 | PASS |
| Eigenvalue [14] | -2.268000000000000e-01 | -2.268000000000000e-01 | 1.130000000000000e-03 | 0.000000000000000e+00 | PASS |