Input 02-cu2_hgh.02_gs_current.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -8.296047093999999e+01 | -8.296047093000000e+01 | 4.150000000000000e-07 | -9.999993721976352e-09 | PASS |
| Ion-ion energy | 3.025000000000000e+01 | 3.025000000000000e+01 | 1.510000000000000e-01 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -6.261041780000000e+00 | -6.261041779999999e+00 | 3.130000000000000e-07 | -8.881784197001252e-16 | PASS |
| Hartree energy | 1.109311722100000e+02 | 1.109311722200000e+02 | 5.550000000000000e-08 | -9.999993721976352e-09 | 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 | 9.444068909000001e+01 | 9.444068908000000e+01 | 4.720000000000000e-07 | 1.000000793283107e-08 | 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 | -1.214239575073280e-02 | -1.214239577091700e-02 | 7.480000000000000e-11 | 2.018419979765707e-11 | PASS |
| Current 2 pos | -2.000000000000000e+00 | -2.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 2 val | 1.105347686287770e-04 | 1.105347722783890e-04 | 8.220000000000000e-12 | -3.649611998246885e-12 | PASS |
| Current 3 pos | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Current 3 val | 6.960308823458550e-11 | -1.819677590764552e-11 | 3.230000000000000e-10 | 8.779986414223101e-11 | PASS |
| Current 4 pos | 8.000000000000000e-01 | 8.000000000000000e-01 | 4.000000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 4 val | 2.418555904946200e-02 | 2.418555905083310e-02 | 2.070000000000000e-10 | -1.371101149283405e-12 | PASS |
| Current 5 pos | 3.200000000000000e+00 | 3.200000000000000e+00 | 1.600000000000000e+00 | 0.000000000000000e+00 | PASS |
| Current 5 val | 6.091368563744790e-02 | 6.091368550609601e-02 | 7.540000000000000e-10 | 1.313518946388648e-10 | PASS |
| Current 6 pos | 3.600000000000000e+00 | 3.600000000000000e+00 | 1.800000000000000e+00 | 4.440892098500626e-16 | PASS |
| Current 6 val | 2.875340521433920e-02 | 2.875340515160330e-02 | 3.920000000000000e-10 | 6.273589633898347e-11 | PASS |
| Current 7 pos | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Current 7 val | 1.214239579635090e-02 | 1.214239578207360e-02 | 1.570000000000000e-10 | 1.427729982850234e-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 |