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 |
-2.795415972000000e+01 |
-2.795415972000000e+01 |
1.400000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
2.663589006000000e+01 |
2.663589006000000e+01 |
1.330000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.908823920000000e+00 |
-7.908823920000000e+00 |
3.950000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.896672443000000e+01 |
4.896672443000000e+01 |
2.450000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-9.686968690000000e+00 |
-9.686968690000000e+00 |
4.840000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-6.516832630000000e+00 |
-6.516832630000000e+00 |
3.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-8.839568400000000e-01 |
-8.839568400000000e-01 |
4.420000000000000e-07 |
0.000000000000000e+00 |
PASS |
| van der Waals energy |
-6.806400000000000e-04 |
-6.806400000000000e-04 |
3.400000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.835121371000000e+01 |
1.835121371000000e+01 |
9.180000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.145065175500000e+02 |
-1.145065175500000e+02 |
5.730000000000000e-08 |
1.421085471520200e-14 |
PASS |
| Non-local energy |
-4.746738940000000e+00 |
-4.746738940000000e+00 |
2.370000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 up |
-1.031998000000000e+00 |
-1.031998000000000e+00 |
5.160000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 up |
-8.078070000000001e-01 |
-8.078070000000001e-01 |
4.040000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 up |
-4.922990000000000e-01 |
-4.922990000000000e-01 |
2.460000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 up |
-4.082810000000000e-01 |
-4.082810000000000e-01 |
2.040000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 up |
-4.060330000000000e-01 |
-4.060330000000000e-01 |
2.030000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 up |
-3.426000000000000e-01 |
-3.426000000000000e-01 |
1.710000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 up |
-2.570430000000000e-01 |
-2.570430000000000e-01 |
1.290000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 up |
-2.083500000000000e-01 |
-2.083500000000000e-01 |
1.040000000000000e-04 |
0.000000000000000e+00 |
PASS |