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 |
-2.079712689000000e+01 |
-2.079684332000000e+01 |
2.940000000000000e-04 |
-2.835700000005659e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357663120000000e+00 |
-5.357531500000000e+00 |
1.350000000000000e-04 |
-1.316199999994438e-04 |
PASS |
| Hartree energy |
1.803614617000000e+01 |
1.803583342000000e+01 |
3.340000000000000e-04 |
3.127499999990846e-04 |
PASS |
| Int[n*v_xc] |
-5.879625730000000e+00 |
-5.879242529999999e+00 |
4.370000000000000e-04 |
-3.832000000008051e-04 |
PASS |
| Exchange energy |
-3.282943330000000e+00 |
-3.282713600000000e+00 |
2.540000000000000e-04 |
-2.297300000000391e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815921190000000e+00 |
7.815781420000000e+00 |
1.470000000000000e-04 |
1.397700000005386e-04 |
PASS |
| External energy |
-4.336622926000000e+01 |
-4.336579996000000e+01 |
4.570000000000000e-04 |
-4.292999999933045e-04 |
PASS |
| Eigenvalue 1 |
-1.051630000000000e+00 |
-1.051616000000000e+00 |
1.430000000000000e-05 |
-1.400000000018053e-05 |
PASS |
| Eigenvalue 2 |
-5.424090000000000e-01 |
-5.424040000000000e-01 |
2.710000000000000e-05 |
-5.000000000032756e-06 |
PASS |
| Eigenvalue 3 |
-5.424020000000001e-01 |
-5.423710000000000e-01 |
3.300000000000000e-05 |
-3.100000000000325e-05 |
PASS |
| Eigenvalue 4 |
-5.423910000000000e-01 |
-5.423660000000000e-01 |
2.710000000000000e-05 |
-2.499999999994174e-05 |
PASS |