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 |
-1.115125321200000e+02 |
-1.115125337000000e+02 |
2.050000000000000e-06 |
1.580000002832094e-06 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.119922135000000e+01 |
-2.119922232000000e+01 |
1.440000000000000e-06 |
9.700000020984589e-07 |
PASS |
| Hartree energy |
9.352484697000000e+01 |
9.352484771000000e+01 |
1.310000000000000e-06 |
-7.400000043844557e-07 |
PASS |
| Int[n*v_xc] |
-1.352785391000000e+01 |
-1.352785401000000e+01 |
1.760000000000000e-07 |
1.000000011686097e-07 |
PASS |
| Exchange energy |
-9.230888410000000e+00 |
-9.230888300000000e+00 |
4.620000000000000e-06 |
-1.100000002196566e-07 |
PASS |
| Correlation energy |
-1.085429300000000e+00 |
-1.085429300000000e+00 |
5.430000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.023708644000000e+01 |
3.023708690000000e+01 |
5.880000000000000e-07 |
-4.600000025334339e-07 |
PASS |
| External energy |
-2.249581502100000e+02 |
-2.249581513400000e+02 |
1.640000000000000e-06 |
1.129999986915209e-06 |
PASS |
| Eigenvalue [1] |
-4.325059000000000e+00 |
-4.325060000000000e+00 |
2.160000000000000e-04 |
9.999999992515995e-07 |
PASS |
| Occupation [1] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2] |
-1.811895000000000e+00 |
-1.811895000000000e+00 |
9.060000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [2] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3] |
-1.811895000000000e+00 |
-1.811895000000000e+00 |
9.060000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [3] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4] |
-1.811895000000000e+00 |
-1.811895000000000e+00 |
9.060000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [4] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [5] |
-3.003330000000000e-01 |
-3.003330000000000e-01 |
1.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [5] |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [6] |
-1.352650000000000e-01 |
-1.352650000000000e-01 |
6.760000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [6] |
1.655105000000000e+00 |
1.655104000000000e+00 |
8.280000000000000e-06 |
9.999999999177334e-07 |
PASS |
| Eigenvalue [7] |
-1.352650000000000e-01 |
-1.352650000000000e-01 |
6.760000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [7] |
1.655104000000000e+00 |
1.655104000000000e+00 |
8.280000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Eigenvalue [8] |
-1.341880000000000e-01 |
-1.341880000000000e-01 |
6.710000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [8] |
1.563264000000000e+00 |
1.563264000000000e+00 |
7.820000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [9] |
-1.341880000000000e-01 |
-1.341880000000000e-01 |
6.710000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [9] |
1.563264000000000e+00 |
1.563264000000000e+00 |
7.820000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [10] |
-1.341880000000000e-01 |
-1.341880000000000e-01 |
6.710000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [10] |
1.563263000000000e+00 |
1.563264000000000e+00 |
7.820000000000000e-06 |
-9.999999999177334e-07 |
PASS |
| Eigenvalue [11] |
7.807400000000000e-02 |
7.807400000000000e-02 |
3.900000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [11] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [12] |
7.807400000000000e-02 |
7.807400000000000e-02 |
3.900000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [12] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [13] |
7.807400000000000e-02 |
7.807400000000000e-02 |
3.900000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [13] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |