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 |
-2.079710951000000e+01 |
-2.079684332000000e+01 |
2.940000000000000e-04 |
-2.661899999978345e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357654080000000e+00 |
-5.357531500000000e+00 |
1.350000000000000e-04 |
-1.225799999993171e-04 |
PASS |
| Hartree energy |
1.803613640000000e+01 |
1.803583342000000e+01 |
3.340000000000000e-04 |
3.029800000007299e-04 |
PASS |
| Int[n*v_xc] |
-5.879622670000000e+00 |
-5.879242529999999e+00 |
4.370000000000000e-04 |
-3.801400000007504e-04 |
PASS |
| Exchange energy |
-3.282941700000000e+00 |
-3.282713600000000e+00 |
2.540000000000000e-04 |
-2.280999999997313e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815913780000000e+00 |
7.815807830000000e+00 |
1.170000000000000e-04 |
1.059500000000213e-04 |
PASS |
| External energy |
-4.336621387000000e+01 |
-4.336591797000000e+01 |
3.270000000000000e-04 |
-2.959000000046785e-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 |
-5.423890000000000e-01 |
-5.423660000000000e-01 |
2.710000000000000e-05 |
-2.299999999999525e-05 |
PASS |