Input 03-nlcc.01-Fatom.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 |
-2.697582466000000e+01 |
-2.697582466000000e+01 |
1.350000000000000e-07 |
-3.552713678800501e-15 |
PASS |
| Eigenvalues sum |
-4.203238610000000e+00 |
-4.203238610000001e+00 |
2.100000000000000e-14 |
8.881784197001252e-16 |
PASS |
| Hartree energy |
2.124599630000000e+01 |
2.124599630000000e+01 |
1.060000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-6.949565610000000e+00 |
-6.949565610000001e+00 |
3.470000000000000e-07 |
8.881784197001252e-16 |
PASS |
| Correlation energy |
-5.741788200000000e-01 |
-5.741788200000000e-01 |
2.870000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.850625860000000e+01 |
1.850625860000000e+01 |
9.250000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-5.920434125000000e+01 |
-5.920434125000001e+01 |
2.960000000000000e-07 |
7.105427357601002e-15 |
PASS |
| Eigenvalue 1 up |
-1.097582000000000e+00 |
-1.097582000000000e+00 |
5.490000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 dn |
-1.038900000000000e+00 |
-1.038900000000000e+00 |
5.190000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 up |
-4.359440000000000e-01 |
-4.359440000000000e-01 |
2.180000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 dn |
-3.794620000000000e-01 |
-3.794620000000000e-01 |
1.900000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 up |
-4.359440000000000e-01 |
-4.359440000000000e-01 |
2.180000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 dn |
-3.794620000000000e-01 |
-3.794620000000000e-01 |
1.900000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 up |
-4.359440000000000e-01 |
-4.359440000000000e-01 |
2.180000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 dn |
-3.794620000000000e-01 |
-3.794620000000000e-01 |
1.900000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force |
-5.802071840000000e-15 |
-5.516677049999999e-15 |
4.650000000000000e-14 |
-2.853947900000004e-16 |
PASS |