Input 02-cu2_hgh.02_gs_current.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -8.296047093999999e+01 | -8.296047093999999e+01 | 4.150000000000000e-07 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.261041790000000e+00 | -6.261041779999999e+00 | 3.130000000000000e-07 | -1.000000082740371e-08 | PASS |
| Hartree energy | 1.109311722100000e+02 | 1.109311722100000e+02 | 5.550000000000000e-08 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -1.675378015000000e+01 | -1.675378014000000e+01 | 8.380000000000000e-08 | -1.000000082740371e-08 | PASS |
| Exchange energy | -1.145210152000000e+01 | -1.145210152000000e+01 | 5.730000000000000e-08 | 1.776356839400250e-15 | PASS |
| Correlation energy | -1.319935570000000e+00 | -1.319935570000000e+00 | 6.600000000000000e-08 | 2.220446049250313e-16 | PASS |
| Kinetic energy | 9.444068908000000e+01 | 9.444068908000000e+01 | 4.720000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -3.058102951500000e+02 | -3.058102951500000e+02 | 1.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| Current 1 pos | -4.000000000000000e+00 | -4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 1 val | -1.214239576492330e-02 | -1.214239576947080e-02 | 2.110000000000000e-10 | 4.547499529716781e-12 | PASS |
| Current 2 pos | -2.000000000000000e+00 | -2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 2 val | 1.105347668361980e-04 | 1.105347684797850e-04 | 7.410000000000000e-12 | -1.643586999898299e-12 | PASS |
| Current 3 pos | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Current 3 val | 8.045640197899619e-11 | 1.882110556373797e-10 | 2.750000000000000e-10 | -1.077546536583835e-10 | PASS |
| Current 4 pos | 8.000000000000000e-01 | 8.000000000000000e-01 | 4.000000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 4 val | 2.418555912058880e-02 | 2.418555927000000e-02 | 3.050000000000000e-10 | -1.494112021604987e-10 | PASS |
| Current 5 pos | 3.200000000000000e+00 | 3.200000000000000e+00 | 1.600000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 5 val | 6.091368568701200e-02 | 6.091368561037740e-02 | 7.510000000000000e-10 | 7.663459450357735e-11 | PASS |
| Current 6 pos | 3.600000000000000e+00 | 3.600000000000000e+00 | 1.800000000000000e+00 | 4.440892098500626e-16 | PASS |
| Current 6 val | 2.875340525294060e-02 | 2.875340517832600e-02 | 4.400000000000000e-10 | 7.461459922142311e-11 | PASS |
| Current 7 pos | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 7 val | 1.214239581798710e-02 | 1.214239578599800e-02 | 2.380000000000000e-10 | 3.198909886981127e-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 |