Input 16-platinum_psp8.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.192541236200000e+02 |
-1.192541254000000e+02 |
4.890000000000000e-06 |
1.779999990958459e-06 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.061439923000000e+01 |
-2.061439917000000e+01 |
1.340000000000000e-06 |
-6.000000141170858e-08 |
PASS |
| Hartree energy |
1.021574630900000e+02 |
1.021574649900000e+02 |
3.690000000000000e-06 |
-1.900000015098158e-06 |
PASS |
| Int[n*v_xc] |
-1.478418595000000e+01 |
-1.478418634000000e+01 |
4.350000000000000e-07 |
3.900000002943216e-07 |
PASS |
| Exchange energy |
-1.014150137000000e+01 |
-1.014150150000000e+01 |
5.070000000000000e-07 |
1.300000000981072e-07 |
PASS |
| Correlation energy |
-1.124945880000000e+00 |
-1.124945880000000e+00 |
5.620000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.597181163000000e+01 |
3.597181190500000e+01 |
2.580000000000000e-06 |
-2.750000049900336e-07 |
PASS |
| External energy |
-2.461169528200000e+02 |
-2.461169548000000e+02 |
5.870000000000000e-06 |
1.980000007506533e-06 |
PASS |
| Eigenvalue [1] |
-3.623846000000000e+00 |
-3.623846000000000e+00 |
1.810000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [1] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2] |
-1.984782000000000e+00 |
-1.984782000000000e+00 |
9.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [2] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3] |
-1.984782000000000e+00 |
-1.984782000000000e+00 |
9.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [3] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-1.984782000000000e+00 |
-1.984782000000000e+00 |
9.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [4] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [5] |
-1.480750000000000e-01 |
-1.480750000000000e-01 |
7.400000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [5] |
1.929406000000000e+00 |
1.952869000000000e+00 |
1.000000000000000e-01 |
-2.346300000000001e-02 |
PASS |
| Eigenvalue [6] |
-1.480750000000000e-01 |
-1.480750000000000e-01 |
7.400000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [6] |
1.929405000000000e+00 |
1.929405000000000e+00 |
9.650000000000001e-06 |
2.220446049250313e-16 |
PASS |
| Eigenvalue [7] |
-1.455520000000000e-01 |
-1.455490000000000e-01 |
7.280000000000000e-06 |
-2.999999999975245e-06 |
PASS |
| Occupation [7] |
1.864458000000000e+00 |
1.864458000000000e+00 |
9.320000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [8] |
-1.455520000000000e-01 |
-1.455490000000000e-01 |
7.280000000000000e-06 |
-2.999999999975245e-06 |
PASS |
| Occupation [8] |
1.864458000000000e+00 |
1.864458000000000e+00 |
9.320000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [9] |
-1.455520000000000e-01 |
-1.455490000000000e-01 |
7.280000000000000e-06 |
-2.999999999975245e-06 |
PASS |
| Occupation [9] |
1.864458000000000e+00 |
1.864457000000000e+00 |
9.320000000000001e-06 |
1.000000000139778e-06 |
PASS |
| Eigenvalue [10] |
-1.323360000000000e-01 |
-1.323360000000000e-01 |
6.620000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [10] |
5.478160000000000e-01 |
5.478170000000000e-01 |
2.740000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue [11] |
1.318840000000000e-01 |
1.318840000000000e-01 |
6.590000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [11] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [12] |
1.318840000000000e-01 |
1.318840000000000e-01 |
6.590000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [12] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [13] |
1.318840000000000e-01 |
1.318840000000000e-01 |
6.590000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [13] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |