Input 39-adsic.01-unpolarized.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 |
-2.897328320000000e+00 |
-2.897328320000000e+00 |
1.450000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.882278190000000e+00 |
-1.882278190000000e+00 |
9.410000000000000e-08 |
-2.220446049250313e-16 |
PASS |
| Hartree energy |
2.044485990000000e+00 |
2.044485990000000e+00 |
1.020000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-2.109224420000000e+00 |
-2.109224420000000e+00 |
1.050000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.022243000000000e+00 |
-1.022243000000000e+00 |
5.110000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-5.754556000000000e-02 |
-5.754556000000000e-02 |
2.880000000000000e-07 |
-6.938893903907228e-18 |
PASS |
| Kinetic energy |
2.756452470000000e+00 |
2.756452470000000e+00 |
1.380000000000000e-07 |
4.440892098500626e-16 |
PASS |
| External energy |
-6.618478070000000e+00 |
-6.618478070000000e+00 |
3.310000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-9.411389999999999e-01 |
-9.411389999999999e-01 |
4.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2] |
-9.640600000000001e-02 |
-5.177800000000000e-01 |
4.640000000000000e-01 |
4.213740000000000e-01 |
PASS |