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 |
-2.891624790000000e+00 |
-2.891567865000000e+00 |
6.260000000000000e-05 |
-5.692499999998546e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.878981480000000e+00 |
-1.878912030000000e+00 |
7.600000000000000e-05 |
-6.945000000002644e-05 |
PASS |
| Hartree energy |
2.039665520000000e+00 |
2.039689980000000e+00 |
2.720000000000000e-05 |
-2.446000000055903e-05 |
PASS |
| Int[n*v_xc] |
-2.104353440000000e+00 |
-2.104376970000000e+00 |
2.620000000000000e-05 |
2.352999999999383e-05 |
PASS |
| Exchange energy |
-1.019832760000000e+00 |
-1.019845060000000e+00 |
1.350000000000000e-05 |
1.230000000007614e-05 |
PASS |
| Correlation energy |
-5.749848000000000e-02 |
-5.749759000000000e-02 |
9.680000000000001e-07 |
-8.899999999964492e-07 |
PASS |
| Kinetic energy |
2.730050860000000e+00 |
2.729744140000000e+00 |
3.370000000000000e-04 |
3.067199999997605e-04 |
PASS |
| External energy |
-6.584009330000000e+00 |
-6.583659140000000e+00 |
3.840000000000000e-04 |
-3.501899999998059e-04 |
PASS |
| Eigenvalue [1 - up] |
-9.394910000000000e-01 |
-9.394560000000000e-01 |
4.700000000000000e-05 |
-3.500000000000725e-05 |
PASS |
| Eigenvalue [2 - dn] |
-9.612800000000001e-02 |
-9.612200000000000e-02 |
4.810000000000000e-05 |
-6.000000000006001e-06 |
PASS |