Input 34-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 |
-5.058411800000000e-01 |
2.530000000000000e-07 |
-3.203544400000000e-01 |
FAIL |
| Ion-ion energy |
-3.032755600000000e-01 |
0.000000000000000e+00 |
1.000000000000000e-04 |
-3.032755600000000e-01 |
FAIL |
| Eigenvalues sum |
-5.229200600000000e-01 |
-5.058411800000000e-01 |
2.530000000000000e-07 |
-1.707888000000002e-02 |
FAIL |
| Hartree energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
4.474417800000000e-01 |
5.193230100000000e-01 |
2.600000000000000e-07 |
-7.188123000000002e-02 |
FAIL |
| External energy |
-9.703618400000000e-01 |
-1.025164070000000e+00 |
5.130000000000000e-08 |
5.480222999999995e-02 |
FAIL |
| Eigenvalue 1 |
-6.043710000000000e-01 |
-5.058410000000000e-01 |
2.530000000000000e-05 |
-9.853000000000001e-02 |
FAIL |
| Eigenvalue 2 |
-6.043710000000000e-01 |
-5.058410000000000e-01 |
2.530000000000000e-05 |
-9.853000000000001e-02 |
FAIL |
| Eigenvalue 3 |
1.267980000000000e-01 |
-9.169900000000000e-02 |
4.580000000000000e-05 |
2.184970000000000e-01 |
FAIL |