Input 10-intersite.01-Na2.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.145237000000000e-01 | -3.145237300000000e-01 | 1.570000000000000e-07 | 2.999999998420932e-08 | PASS |
| Ion-ion energy | 1.666666700000000e-01 | 1.666666700000000e-01 | 8.330000000000001e-09 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -2.821821100000000e-01 | -2.821821700000000e-01 | 1.410000000000000e-07 | 6.000000002392980e-08 | PASS |
| Hartree energy | 4.703058200000000e-01 | 4.703058300000000e-01 | 2.350000000000000e-07 | -9.999999994736442e-09 | PASS |
| Exchange energy | -2.078317700000000e-01 | -2.078317800000000e-01 | 1.040000000000000e-07 | 9.999999994736442e-09 | PASS |
| Correlation energy | -5.984599000000000e-02 | -5.984599000000001e-02 | 2.990000000000000e-07 | 6.938893903907228e-18 | PASS |
| Kinetic energy | 2.038320700000000e-01 | 2.038320400000000e-01 | 1.020000000000000e-07 | 3.000000001196490e-08 | PASS |
| External energy | -9.532146200000000e-01 | -9.532145800000000e-01 | 4.770000000000000e-07 | -3.999999997894577e-08 | PASS |
| Hubbard energy | 6.556410999999999e-02 | 6.556410999999999e-02 | 3.280000000000000e-07 | 0.000000000000000e+00 | PASS |
| Max abs force | 1.079360180000000e-02 | 1.079360150000000e-02 | 5.400000000000000e-09 | 3.000000005359826e-10 | PASS |
| Total force | -4.163336340000000e-17 | -2.072994560000000e-16 | 3.980000000000000e-16 | 1.656660926000000e-16 | 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 |