Input 02-cu2_hgh.02_gs_current.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run intel-parallel-debug: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -8.296047020000000e+01 | -8.296047095500001e+01 | 9.290000000000000e-07 | 7.550000020728476e-07 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.261041480000000e+00 | -6.261041895000000e+00 | 5.230000000000000e-07 | 4.149999996982956e-07 | PASS |
| Hartree energy | 1.109311717700000e+02 | 1.109311722600000e+02 | 5.830000000000000e-07 | -4.899999908047903e-07 | PASS |
| Int[n*v_xc] | -1.675378008000000e+01 | -1.675378016000000e+01 | 9.900000000000000e-08 | 8.000000306651600e-08 | PASS |
| Exchange energy | -1.145210148000000e+01 | -1.145210150000000e+01 | 5.730000000000000e-07 | 2.000000165480742e-08 | PASS |
| Correlation energy | -1.319935570000000e+00 | -1.319935570000000e+00 | 6.600000000000000e-08 | 2.220446049250313e-16 | PASS |
| Kinetic energy | 9.444068875000001e+01 | 9.444068926000000e+01 | 7.430000000000000e-07 | -5.099999924595977e-07 | PASS |
| External energy | -3.058102944100000e+02 | -3.058102954000000e+02 | 1.530000000000000e-06 | 9.899999895424116e-07 | PASS |
| Current 1 pos | -4.000000000000000e+00 | -4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 1 val | -1.214239487420740e-02 | -1.214239494102605e-02 | 1.800000000000000e-09 | 6.681864957169825e-11 | PASS |
| Current 2 pos | -2.000000000000000e+00 | -2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 2 val | 1.105348065595350e-04 | 1.105349368060980e-04 | 3.640000000000000e-10 | -1.302465629923408e-10 | PASS |
| Current 3 pos | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Current 3 val | 6.646292350071420e-10 | -1.995344201822850e-10 | 2.290000000000000e-09 | 8.641636551894270e-10 | PASS |
| Current 4 pos | 8.000000000000000e-01 | 8.000000000000000e-01 | 4.000000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 4 val | 2.418555433369340e-02 | 2.418555680050440e-02 | 3.190000000000000e-09 | -2.466811001994307e-09 | PASS |
| Current 5 pos | 3.200000000000000e+00 | 3.200000000000000e+00 | 1.600000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 5 val | 6.091368576697500e-02 | 6.091368280607900e-02 | 9.430000000000001e-09 | 2.960896000603341e-09 | PASS |
| Current 6 pos | 3.600000000000000e+00 | 3.600000000000000e+00 | 1.800000000000000e+00 | 4.440892098500626e-16 | PASS |
| Current 6 val | 2.875340403970330e-02 | 2.875340306013900e-02 | 4.290000000000000e-09 | 9.795642977317165e-10 | PASS |
| Current 7 pos | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 7 val | 1.214239474451940e-02 | 1.214239482777600e-02 | 1.440000000000000e-09 | -8.325660126595746e-11 | PASS |
| Eigenvalue 1 | -4.269790000000000e-01 | -4.269790000000000e-01 | 2.130000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -3.608100000000000e-01 | -3.608100000000000e-01 | 1.800000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -3.398370000000000e-01 | -3.398370000000000e-01 | 1.700000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 | -3.211430000000000e-01 | -3.211430000000000e-01 | 1.610000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | -3.077460000000000e-01 | -3.077460000000000e-01 | 1.540000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 | -2.887110000000000e-01 | -2.887110000000000e-01 | 1.440000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 | -2.583590000000000e-01 | -2.583590000000000e-01 | 1.290000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 8 | -2.263700000000000e-01 | -2.263700000000000e-01 | 1.130000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 9 | -2.165180000000000e-01 | -2.165180000000000e-01 | 1.080000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 10 | -2.031530000000000e-01 | -2.031530000000000e-01 | 1.020000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 11 | -1.825300000000000e-01 | -1.825300000000000e-01 | 9.130000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 12 | -1.780020000000000e-01 | -1.780020000000000e-01 | 8.899999999999999e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 13 | -7.640700000000000e-02 | -7.640700000000000e-02 | 3.820000000000000e-05 | 0.000000000000000e+00 | PASS |