Input 39-adsic.01-unpolarized.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
Run intel_mpi_autotools: [intel2023a-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 | -3.870678930000000e+00 | -3.870678930000000e+00 | 1.940000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.470677640000000e+00 | -2.470677640000000e+00 | 1.240000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.815255800000000e+00 | 2.815255800000000e+00 | 1.410000000000000e-06 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -2.887010850000000e+00 | -2.887010850000000e+00 | 2.890000000000000e-14 | 4.440892098500626e-16 | PASS |
| Exchange energy | -1.407627900000000e+00 | -1.407627900000000e+00 | 7.040000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -6.412843999999999e-02 | -6.412843999999999e-02 | 3.210000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 5.650957090000000e+00 | 5.650957089999999e+00 | 2.830000000000000e-13 | 8.881784197001252e-16 | PASS |
| External energy | -1.086513491000000e+01 | -1.086513491000000e+01 | 5.430000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue [1] | -1.235339000000000e+00 | -1.235339000000000e+00 | 6.180000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue [2] | -1.382370000000000e-01 | -5.177800000000000e-01 | 4.640000000000000e-01 | 3.795430000000000e-01 | PASS |