Input 07-sic.01-gs.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 |
-2.079710703000000e+01 |
-2.079684332000000e+01 |
2.940000000000000e-04 |
-2.637099999986958e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357652790000000e+00 |
-5.357531500000000e+00 |
1.350000000000000e-04 |
-1.212900000000516e-04 |
PASS |
| Hartree energy |
1.803613498000000e+01 |
1.803583342000000e+01 |
3.340000000000000e-04 |
3.015600000004781e-04 |
PASS |
| Int[n*v_xc] |
-5.879622210000000e+00 |
-5.879242529999999e+00 |
4.370000000000000e-04 |
-3.796800000008815e-04 |
PASS |
| Exchange energy |
-3.282941470000000e+00 |
-3.282713600000000e+00 |
2.540000000000000e-04 |
-2.278699999997968e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815912660000000e+00 |
7.815781420000000e+00 |
1.470000000000000e-04 |
1.312400000008651e-04 |
PASS |
| External energy |
-4.336621158000000e+01 |
-4.336579996000000e+01 |
4.570000000000000e-04 |
-4.116199999941728e-04 |
PASS |
| Eigenvalue 1 |
-1.051629000000000e+00 |
-1.051616000000000e+00 |
1.430000000000000e-05 |
-1.300000000004076e-05 |
PASS |
| Eigenvalue 2 |
-5.424080000000000e-01 |
-5.424040000000000e-01 |
2.710000000000000e-05 |
-4.000000000004000e-06 |
PASS |
| Eigenvalue 3 |
-5.424010000000000e-01 |
-5.423710000000000e-01 |
3.300000000000000e-05 |
-2.999999999997449e-05 |
PASS |
| Eigenvalue 4 |
-5.423890000000000e-01 |
-5.423660000000000e-01 |
2.710000000000000e-05 |
-2.299999999999525e-05 |
PASS |