Input 39-adsic.02-polarized.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.640000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.870678460000000e+00 |
-3.870678460000000e+00 |
3.870000000000000e-14 |
-4.440892098500626e-16 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.470677290000000e+00 |
-2.470677290000000e+00 |
1.240000000000000e-07 |
4.440892098500626e-16 |
PASS |
| Hartree energy |
2.815255560000000e+00 |
2.815255560000000e+00 |
1.410000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-2.887010620000000e+00 |
-2.887010620000000e+00 |
1.440000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.407627780000000e+00 |
-1.407627780000000e+00 |
7.040000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-6.412843999999999e-02 |
-6.412843999999999e-02 |
3.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
5.650956280000000e+00 |
5.650956280000000e+00 |
2.830000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.086513398000000e+01 |
-1.086513398000000e+01 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1 - up] |
-1.235339000000000e+00 |
-1.235339000000000e+00 |
6.180000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2 - dn] |
-1.382370000000000e-01 |
-1.382370000000000e-01 |
6.910000000000000e-06 |
0.000000000000000e+00 |
PASS |