Input 02-cu2_hgh.02_gs_current.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -8.296047022000000e+01 | -8.296047095500001e+01 | 9.290000000000000e-07 | 7.350000004180401e-07 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.261041490000000e+00 | -6.261041895000000e+00 | 5.230000000000000e-07 | 4.049999997590703e-07 | PASS |
| Hartree energy | 1.109311717700000e+02 | 1.109311722600000e+02 | 5.830000000000000e-07 | -4.899999908047903e-07 | PASS |
| Int[n*v_xc] | -1.675378009000000e+01 | -1.675378016000000e+01 | 9.900000000000000e-08 | 7.000000223911229e-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 | 9.444068876000000e+01 | 9.444068926000000e+01 | 7.430000000000000e-07 | -4.999999987376214e-07 | PASS |
| External energy | -3.058102944300000e+02 | -3.058102954000000e+02 | 1.530000000000000e-06 | 9.699999736767495e-07 | PASS |
| Current 1 pos | -4.000000000000000e+00 | -4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 1 val | -1.214239487398190e-02 | -1.214239494102605e-02 | 1.800000000000000e-09 | 6.704414974578743e-11 | PASS |
| Current 2 pos | -2.000000000000000e+00 | -2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 2 val | 1.105347887733970e-04 | 1.105349368060980e-04 | 3.640000000000000e-10 | -1.480327009925749e-10 | PASS |
| Current 3 pos | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Current 3 val | 6.222331015670620e-10 | -1.995344201822850e-10 | 2.290000000000000e-09 | 8.217675217493471e-10 | PASS |
| Current 4 pos | 8.000000000000000e-01 | 8.000000000000000e-01 | 4.000000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 4 val | 2.418555422970960e-02 | 2.418555680050440e-02 | 3.190000000000000e-09 | -2.570794802730925e-09 | PASS |
| Current 5 pos | 3.200000000000000e+00 | 3.200000000000000e+00 | 1.600000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 5 val | 6.091368571406100e-02 | 6.091368280607900e-02 | 9.430000000000001e-09 | 2.907982001032483e-09 | PASS |
| Current 6 pos | 3.600000000000000e+00 | 3.600000000000000e+00 | 1.800000000000000e+00 | 4.440892098500626e-16 | PASS |
| Current 6 val | 2.875340413492470e-02 | 2.875340306013900e-02 | 4.290000000000000e-09 | 1.074785697940950e-09 | PASS |
| Current 7 pos | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 7 val | 1.214239472616520e-02 | 1.214239482777600e-02 | 1.440000000000000e-09 | -1.016108013701666e-10 | 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 |