Input 09-vdw_ts_sc.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 |
-2.874881049000000e+01 |
-2.874881049000000e+01 |
1.440000000000000e-07 |
-3.552713678800501e-15 |
PASS |
| Ion-ion energy |
2.663589006000000e+01 |
2.663589006000000e+01 |
1.330000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.570531100000000e+00 |
-7.570531100000000e+00 |
3.790000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.016541729000000e+01 |
5.016541729000000e+01 |
2.510000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-9.955873179999999e+00 |
-9.955873179999999e+00 |
4.980000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-6.711196650000000e+00 |
-6.711196650000000e+00 |
3.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-8.927599300000000e-01 |
-8.927595200000000e-01 |
4.460000000000000e-07 |
-4.099999999507276e-07 |
PASS |
| van der Waals energy |
-6.687500000000000e-04 |
-6.687500000000000e-04 |
3.340000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.076818095000000e+01 |
2.076818095000000e+01 |
1.040000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.187136742200000e+02 |
-1.187136742200000e+02 |
5.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Non-local energy |
-7.422542600000000e+00 |
-7.422542600000001e+00 |
3.710000000000000e-06 |
8.881784197001252e-16 |
PASS |
| Eigenvalue 1 up |
-9.315080000000000e-01 |
-9.315070000000000e-01 |
4.660000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue 2 up |
-7.508570000000000e-01 |
-7.508640000000000e-01 |
3.750000000000000e-05 |
6.999999999979245e-06 |
PASS |
| Eigenvalue 3 up |
-4.911380000000000e-01 |
-4.911370000000000e-01 |
2.460000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue 4 up |
-4.043500000000000e-01 |
-4.043540000000000e-01 |
2.020000000000000e-05 |
4.000000000004000e-06 |
PASS |
| Eigenvalue 5 up |
-4.027400000000000e-01 |
-4.027440000000000e-01 |
2.010000000000000e-05 |
4.000000000004000e-06 |
PASS |
| Eigenvalue 6 up |
-3.329470000000000e-01 |
-3.329470000000000e-01 |
1.660000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 up |
-2.663490000000000e-01 |
-2.663490000000000e-01 |
1.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 up |
-2.053770000000000e-01 |
-2.053810000000000e-01 |
1.030000000000000e-05 |
4.000000000004000e-06 |
PASS |