Input 10-intersite.01-Na2.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss-cmake: [foss2022a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.145238400000000e-01 | -3.145237300000000e-01 | 1.570000000000000e-07 | -1.099999999976120e-07 | PASS |
| Ion-ion energy | 1.666666700000000e-01 | 1.666666700000000e-01 | 8.330000000000001e-09 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.821822200000000e-01 | -2.821821700000000e-01 | 1.410000000000000e-07 | -4.999999997368221e-08 | PASS |
| Hartree energy | 4.703058200000000e-01 | 4.703058300000000e-01 | 2.350000000000000e-07 | -9.999999994736442e-09 | PASS |
| Exchange energy | -2.078317600000000e-01 | -2.078317800000000e-01 | 1.040000000000000e-07 | 1.999999998947288e-08 | PASS |
| Correlation energy | -5.984598000000000e-02 | -5.984599000000001e-02 | 2.990000000000000e-07 | 1.000000000861423e-08 | PASS |
| Kinetic energy | 2.038320400000000e-01 | 2.038320400000000e-01 | 1.020000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -9.532145800000000e-01 | -9.532145800000000e-01 | 4.770000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hubbard energy | 6.556410999999999e-02 | 6.556410999999999e-02 | 3.280000000000000e-07 | 0.000000000000000e+00 | PASS |
| Max abs force | 1.079359770000000e-02 | 1.079360150000000e-02 | 5.400000000000000e-09 | -3.800000000428461e-09 | PASS |
| Total force | -1.092875790000000e-16 | -1.994932000000000e-17 | 4.100000000000000e-16 | -8.933825899999999e-17 | PASS |
| Ueff 3d Na1 | 2.318730000000000e-01 | 2.318730000000000e-01 | 1.160000000000000e-05 | 0.000000000000000e+00 | PASS |
| Ueff 3d Na2 | 2.318730000000000e-01 | 2.318730000000000e-01 | 1.160000000000000e-05 | 0.000000000000000e+00 | PASS |
| V Na1-Na2 | 8.008300000000000e-02 | 8.008300000000002e-02 | 4.000000000000000e-05 | -1.387778780781446e-17 | PASS |