Input 08-vdw_ts.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 |
-2.874881045000000e+01 |
-2.874881045000000e+01 |
1.440000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
2.663589006000000e+01 |
2.663589006000000e+01 |
1.330000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.568388320000000e+00 |
-7.568388320000000e+00 |
3.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.016731445000000e+01 |
5.016731445000000e+01 |
2.510000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-9.955933280000000e+00 |
-9.955933280000000e+00 |
4.980000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-6.711479800000000e+00 |
-6.711479799999999e+00 |
3.360000000000000e-06 |
-8.881784197001252e-16 |
PASS |
| Correlation energy |
-8.927828700000000e-01 |
-8.927826700000000e-01 |
4.460000000000000e-07 |
-2.000000000057511e-07 |
PASS |
| van der Waals energy |
-6.683500000000000e-04 |
-6.683500000000001e-04 |
3.340000000000000e-07 |
1.084202172485504e-19 |
PASS |
| Kinetic energy |
2.076918003000000e+01 |
2.076918003000000e+01 |
1.040000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.187162645700000e+02 |
-1.187162645700000e+02 |
5.940000000000000e-08 |
-1.421085471520200e-14 |
PASS |
| Non-local energy |
-7.422824440000000e+00 |
-7.422824439999999e+00 |
3.710000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Eigenvalue 1 up |
-9.313660000000000e-01 |
-9.313650000000000e-01 |
4.660000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue 2 up |
-7.507440000000000e-01 |
-7.507460000000000e-01 |
3.750000000000000e-05 |
2.000000000057511e-06 |
PASS |
| Eigenvalue 3 up |
-4.910020000000000e-01 |
-4.910020000000000e-01 |
2.460000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 up |
-4.042370000000000e-01 |
-4.042370000000000e-01 |
2.020000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 up |
-4.026280000000000e-01 |
-4.026280000000000e-01 |
2.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 up |
-3.327950000000000e-01 |
-3.327950000000000e-01 |
1.660000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 up |
-2.661850000000000e-01 |
-2.661850000000000e-01 |
1.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 up |
-2.052390000000000e-01 |
-2.052390000000000e-01 |
1.030000000000000e-05 |
0.000000000000000e+00 |
PASS |