Input 35-zora.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Total energy |
-8.261956200000000e-01 |
-8.261956200000000e-01 |
4.130000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-3.032755600000000e-01 |
-3.032755600000000e-01 |
1.520000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.229200600000000e-01 |
-5.229200600000000e-01 |
2.610000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
4.474417800000000e-01 |
4.474417800000000e-01 |
2.240000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-9.703618400000000e-01 |
-9.703618400000000e-01 |
4.850000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-6.043710000000000e-01 |
-6.043710000000000e-01 |
3.020000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-6.043710000000000e-01 |
-6.043710000000000e-01 |
3.020000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
1.267980000000000e-01 |
1.267980000000000e-01 |
6.340000000000000e-06 |
0.000000000000000e+00 |
PASS |