Input 34-zora.01-gs.inp
Commits >
Commit 7340c9717a63bb8691685536ab6dd281015dc066 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Total energy | -8.261956200000000e-01 | -5.058411800000000e-01 | 2.530000000000000e-07 | -3.203544400000000e-01 | FAIL |
| Ion-ion energy | -3.032755600000000e-01 | 0.000000000000000e+00 | 1.000000000000000e-04 | -3.032755600000000e-01 | FAIL |
| Eigenvalues sum | -5.229200600000000e-01 | -5.058411800000000e-01 | 2.530000000000000e-07 | -1.707888000000002e-02 | FAIL |
| Hartree energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 4.474417800000000e-01 | 5.193230100000000e-01 | 2.600000000000000e-07 | -7.188123000000002e-02 | FAIL |
| External energy | -9.703618400000000e-01 | -1.025164070000000e+00 | 5.130000000000000e-08 | 5.480222999999995e-02 | FAIL |
| Eigenvalue 1 | -6.043710000000000e-01 | -5.058410000000000e-01 | 2.530000000000000e-05 | -9.853000000000001e-02 | FAIL |
| Eigenvalue 2 | -6.043710000000000e-01 | -5.058410000000000e-01 | 2.530000000000000e-05 | -9.853000000000001e-02 | FAIL |
| Eigenvalue 3 | 1.267980000000000e-01 | -9.169900000000000e-02 | 4.580000000000000e-05 | 2.184970000000000e-01 | FAIL |