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 |
-2.079708868000000e+01 |
-2.079684332000000e+01 |
2.940000000000000e-04 |
-2.453600000009715e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357642360000000e+00 |
-5.357531500000000e+00 |
1.350000000000000e-04 |
-1.108599999994908e-04 |
PASS |
| Hartree energy |
1.803612551000000e+01 |
1.803583342000000e+01 |
3.340000000000000e-04 |
2.920900000020765e-04 |
PASS |
| Int[n*v_xc] |
-5.879618940000000e+00 |
-5.879242529999999e+00 |
4.370000000000000e-04 |
-3.764100000012149e-04 |
PASS |
| Exchange energy |
-3.282939740000000e+00 |
-3.282713600000000e+00 |
2.540000000000000e-04 |
-2.261400000000968e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815905250000000e+00 |
7.815781420000000e+00 |
1.470000000000000e-04 |
1.238300000006021e-04 |
PASS |
| External energy |
-4.336619647000000e+01 |
-4.336579996000000e+01 |
4.570000000000000e-04 |
-3.965099999945210e-04 |
PASS |
| Eigenvalue 1 |
-1.051627000000000e+00 |
-1.051616000000000e+00 |
1.430000000000000e-05 |
-1.100000000020529e-05 |
PASS |
| Eigenvalue 2 |
-5.424070000000000e-01 |
-5.424040000000000e-01 |
2.710000000000000e-05 |
-2.999999999975245e-06 |
PASS |
| Eigenvalue 3 |
-5.423990000000000e-01 |
-5.423710000000000e-01 |
3.300000000000000e-05 |
-2.799999999991698e-05 |
PASS |
| Eigenvalue 4 |
-5.423880000000000e-01 |
-5.423660000000000e-01 |
2.710000000000000e-05 |
-2.199999999996649e-05 |
PASS |