Input 39-adsic.02-polarized.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.640000000000000e-01 | 0.000000000000000e+00 | PASS |
| Total energy | -2.897328230000000e+00 | -2.897328230000000e+00 | 1.450000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -1.882278140000000e+00 | -1.882278140000000e+00 | 9.410000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.044485940000000e+00 | 2.044485860000000e+00 | 1.020000000000000e-07 | 7.999999995789153e-08 | PASS |
| Int[n*v_xc] | -2.109224360000000e+00 | -2.109224280000000e+00 | 1.050000000000000e-07 | -7.999999995789153e-08 | PASS |
| Exchange energy | -1.022242970000000e+00 | -1.022242930000000e+00 | 5.110000000000000e-08 | -3.999999997894577e-08 | PASS |
| Correlation energy | -5.754556000000000e-02 | -5.754556000000000e-02 | 2.880000000000000e-07 | -6.938893903907228e-18 | PASS |
| Kinetic energy | 2.756452320000000e+00 | 2.756452320000000e+00 | 1.380000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -6.618477900000000e+00 | -6.618477660000000e+00 | 3.310000000000000e-07 | -2.400000003177638e-07 | PASS |
| Eigenvalue [1 - up] | -9.411389999999999e-01 | -9.411389999999999e-01 | 4.710000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2 - dn] | -9.640600000000001e-02 | -9.640600000000001e-02 | 4.820000000000000e-05 | 0.000000000000000e+00 | PASS |