Input 42-full_potential_anc.01-gs.inp
Commits >
Commit 4b6d45842a438d46c51308ffa6e74b875e60d9e9 >
Run intel_omp_autotools: [intel2022a-serial]
Matches
Name | Value | Reference | Precision | Difference | Status |
SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Total energy | -5.057983800000000e-01 | -5.057983800000000e-01 | 2.530000000000000e-07 | 0.000000000000000e+00 | PASS |
Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Eigenvalues sum | -5.057983800000000e-01 | -5.057983800000000e-01 | 2.530000000000000e-07 | 0.000000000000000e+00 | PASS |
Hartree energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Kinetic energy | 5.197918000000000e-01 | 5.197918000000000e-01 | 2.600000000000000e-06 | 0.000000000000000e+00 | PASS |
External energy | -1.025590190000000e+00 | -1.025590190000000e+00 | 5.130000000000000e-08 | 0.000000000000000e+00 | PASS |
Eigenvalue 1 | -5.057980000000000e-01 | -5.057980000000000e-01 | 2.530000000000000e-06 | 0.000000000000000e+00 | PASS |
Eigenvalue 2 | -8.823300000000001e-02 | -8.823300000000001e-02 | 4.410000000000000e-07 | 0.000000000000000e+00 | PASS |
Eigenvalue 3 | -5.526700000000000e-02 | -5.526700000000000e-02 | 2.760000000000000e-05 | 6.938893903907228e-18 | PASS |