Input 18-Bi_pseudodojo_fr.01-gs.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-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 | -8.158827348000000e+01 | -8.158827350000000e+01 | 4.080000000000000e-06 | 2.000000165480742e-08 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.150396880000000e+01 | -1.150396884000000e+01 | 5.750000000000000e-08 | 3.999999975690116e-08 | PASS |
| Hartree energy | 6.122736784000000e+01 | 6.122736784000000e+01 | 3.060000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.230937474000000e+01 | -1.230937474000000e+01 | 6.150000000000000e-08 | -1.776356839400250e-15 | PASS |
| Exchange energy | -1.938297242000000e+01 | -1.938297242000000e+01 | 1.940000000000000e-13 | 0.000000000000000e+00 | PASS |
| Correlation energy | -1.783339160000000e+00 | -1.783339120000000e+00 | 8.920000000000000e-08 | -3.999999975690116e-08 | PASS |
| Kinetic energy | 3.886932690000000e+01 | 3.886932760000000e+01 | 1.940000000000000e-06 | -7.000000010748408e-07 | PASS |
| External energy | -1.605186875400000e+02 | -1.605186875400000e+02 | 8.030000000000000e-09 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.055587000000000e+00 | -1.055591000000000e+00 | 5.280000000000000e-06 | 3.999999999892978e-06 | PASS |
| Eigenvalue [2] | -1.055587000000000e+00 | -1.055591000000000e+00 | 5.280000000000000e-06 | 3.999999999892978e-06 | PASS |
| Eigenvalue [5] | -9.463190000000000e-01 | -9.463230000000000e-01 | 4.730000000000000e-05 | 4.000000000004000e-06 | PASS |
| Eigenvalue [6] | -9.463190000000000e-01 | -9.463230000000000e-01 | 4.730000000000000e-05 | 4.000000000004000e-06 | PASS |
| Eigenvalue [11] | -5.365670000000000e-01 | -5.365710000000000e-01 | 2.680000000000000e-05 | 4.000000000004000e-06 | PASS |
| Eigenvalue [12] | -5.365670000000000e-01 | -5.365710000000000e-01 | 2.680000000000000e-05 | 4.000000000004000e-06 | PASS |
| Eigenvalue [13] | -2.267970000000000e-01 | -2.268000000000000e-01 | 1.130000000000000e-03 | 3.000000000003000e-06 | PASS |
| Eigenvalue [14] | -2.267970000000000e-01 | -2.268000000000000e-01 | 1.130000000000000e-03 | 3.000000000003000e-06 | PASS |