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 |
-1.192545302600000e+02 |
-1.192545316800000e+02 |
1.560000000000000e-06 |
1.420000003804489e-06 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.061450305000000e+01 |
-2.061450374000000e+01 |
7.530000000000000e-07 |
6.900000002474371e-07 |
PASS |
| Hartree energy |
1.021577801100000e+02 |
1.021577808600000e+02 |
8.300000000000000e-07 |
-7.499999981064320e-07 |
PASS |
| Int[n*v_xc] |
-1.478424310000000e+01 |
-1.478424321000000e+01 |
1.210000000000000e-07 |
1.100000002196566e-07 |
PASS |
| Exchange energy |
-1.014154386000000e+01 |
-1.014154394000000e+01 |
8.250000000000000e-08 |
7.999999951380232e-08 |
PASS |
| Correlation energy |
-1.124946340000000e+00 |
-1.124946350000000e+00 |
5.620000000000000e-08 |
9.999999939225290e-09 |
PASS |
| Kinetic energy |
3.597225275000000e+01 |
3.597225291000000e+01 |
1.800000000000000e-07 |
-1.599999990276046e-07 |
PASS |
| External energy |
-2.461180750000000e+02 |
-2.461180758400000e+02 |
9.240000000000000e-07 |
8.400000126584928e-07 |
PASS |
| Eigenvalue [1] |
-3.623745000000000e+00 |
-3.623745000000000e+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] |
-1.984851000000000e+00 |
-1.984852000000000e+00 |
9.920000000000000e-06 |
1.000000000139778e-06 |
PASS |
| Occupation [2] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3] |
-1.984851000000000e+00 |
-1.984852000000000e+00 |
9.920000000000000e-06 |
1.000000000139778e-06 |
PASS |
| Occupation [3] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-1.984851000000000e+00 |
-1.984851000000000e+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] |
-1.480530000000000e-01 |
-1.480530000000000e-01 |
7.400000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [5] |
1.929153000000000e+00 |
1.952869000000000e+00 |
1.000000000000000e-01 |
-2.371600000000007e-02 |
PASS |
| Eigenvalue [6] |
-1.480530000000000e-01 |
-1.480530000000000e-01 |
7.400000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [6] |
1.929152000000000e+00 |
1.929152000000000e+00 |
9.650000000000001e-06 |
-2.220446049250313e-16 |
PASS |
| Eigenvalue [7] |
-1.455480000000000e-01 |
-1.455490000000000e-01 |
7.280000000000000e-06 |
1.000000000001000e-06 |
PASS |
| Occupation [7] |
1.864637000000000e+00 |
1.864637000000000e+00 |
9.320000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [8] |
-1.455480000000000e-01 |
-1.455490000000000e-01 |
7.280000000000000e-06 |
1.000000000001000e-06 |
PASS |
| Occupation [8] |
1.864637000000000e+00 |
1.864637000000000e+00 |
9.320000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [9] |
-1.455480000000000e-01 |
-1.455490000000000e-01 |
7.280000000000000e-06 |
1.000000000001000e-06 |
PASS |
| Occupation [9] |
1.864636000000000e+00 |
1.864636000000000e+00 |
9.320000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [10] |
-1.323270000000000e-01 |
-1.323270000000000e-01 |
6.620000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [10] |
5.477860000000000e-01 |
5.477850000000000e-01 |
2.740000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue [11] |
1.318640000000000e-01 |
1.318640000000000e-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] |
1.318640000000000e-01 |
1.318640000000000e-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] |
1.318640000000000e-01 |
1.318640000000000e-01 |
6.590000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [13] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |