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 |
-2.079711082000000e+01 |
-2.079684332000000e+01 |
2.940000000000000e-04 |
-2.674999999996430e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357654580000000e+00 |
-5.357531500000000e+00 |
1.350000000000000e-04 |
-1.230799999998311e-04 |
PASS |
| Hartree energy |
1.803613740000000e+01 |
1.803583342000000e+01 |
3.340000000000000e-04 |
3.039800000017578e-04 |
PASS |
| Int[n*v_xc] |
-5.879623180000000e+00 |
-5.879242529999999e+00 |
4.370000000000000e-04 |
-3.806500000012036e-04 |
PASS |
| Exchange energy |
-3.282942020000000e+00 |
-3.282713600000000e+00 |
2.540000000000000e-04 |
-2.284200000000070e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815914660000000e+00 |
7.815807830000000e+00 |
1.170000000000000e-04 |
1.068300000000022e-04 |
PASS |
| External energy |
-4.336621556000000e+01 |
-4.336591797000000e+01 |
3.270000000000000e-04 |
-2.975900000024012e-04 |
PASS |
| Eigenvalue 1 |
-1.051629000000000e+00 |
-1.051617000000000e+00 |
1.260000000000000e-05 |
-1.199999999990098e-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 |
-5.423900000000000e-01 |
-5.423660000000000e-01 |
2.710000000000000e-05 |
-2.400000000002400e-05 |
PASS |