Input 18-Bi_pseudodojo_fr.01-gs.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_mpi_opt_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 | -8.158830589999999e+01 | -8.158830589999999e+01 | 8.160000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.150400588000000e+01 | -1.150400588000000e+01 | 5.750000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 6.122736301000000e+01 | 6.122736301000000e+01 | 3.060000000000000e-07 | -7.105427357601002e-15 | PASS |
| Int[n*v_xc] | -1.230937415000000e+01 | -1.230937415000000e+01 | 6.150000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -1.938297203000000e+01 | -1.938297203000000e+01 | 9.690000000000000e-08 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.783339120000000e+00 | -1.783339120000000e+00 | 8.920000000000000e-08 | 2.220446049250313e-16 | PASS |
| Kinetic energy | 3.886932761000000e+01 | 3.886932760000000e+01 | 1.940000000000000e-06 | 1.000000082740371e-08 | PASS |
| External energy | -1.605186838600000e+02 | -1.605186838600000e+02 | 8.030000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.055590000000000e+00 | -1.055591000000000e+00 | 5.280000000000000e-06 | 9.999999999177334e-07 | PASS |
| Eigenvalue [2] | -1.055590000000000e+00 | -1.055591000000000e+00 | 5.280000000000000e-06 | 9.999999999177334e-07 | PASS |
| Eigenvalue [5] | -9.463220000000000e-01 | -9.463230000000000e-01 | 4.730000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue [6] | -9.463220000000000e-01 | -9.463230000000000e-01 | 4.730000000000000e-05 | 1.000000000028756e-06 | PASS |
| Eigenvalue [11] | -5.365690000000000e-01 | -5.365710000000000e-01 | 2.680000000000000e-05 | 2.000000000057511e-06 | PASS |
| Eigenvalue [12] | -5.365690000000000e-01 | -5.365710000000000e-01 | 2.680000000000000e-05 | 2.000000000057511e-06 | PASS |
| Eigenvalue [13] | -2.267990000000000e-01 | -2.268000000000000e-01 | 1.130000000000000e-03 | 1.000000000001000e-06 | PASS |
| Eigenvalue [14] | -2.267990000000000e-01 | -2.268000000000000e-01 | 1.130000000000000e-03 | 1.000000000001000e-06 | PASS |