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 |
-2.079666486000000e+01 |
-2.079684332000000e+01 |
2.940000000000000e-04 |
1.784600000007686e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357426700000000e+00 |
-5.357531500000000e+00 |
1.350000000000000e-04 |
1.047999999999050e-04 |
PASS |
| Hartree energy |
1.803555370000000e+01 |
1.803583342000000e+01 |
3.340000000000000e-04 |
-2.797199999982070e-04 |
PASS |
| Int[n*v_xc] |
-5.878808820000000e+00 |
-5.879242529999999e+00 |
4.370000000000000e-04 |
4.337099999993654e-04 |
PASS |
| Exchange energy |
-3.282493280000000e+00 |
-3.282713600000000e+00 |
2.540000000000000e-04 |
2.203199999999406e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815648190000000e+00 |
7.815807830000000e+00 |
1.170000000000000e-04 |
-1.596399999996834e-04 |
FAIL |
| External energy |
-4.336538437000000e+01 |
-4.336591797000000e+01 |
3.270000000000000e-04 |
5.335999999971364e-04 |
FAIL |
| Eigenvalue 1 |
-1.051603000000000e+00 |
-1.051617000000000e+00 |
1.260000000000000e-05 |
1.399999999995849e-05 |
FAIL |
| Eigenvalue 2 |
-5.424200000000000e-01 |
-5.424040000000000e-01 |
2.710000000000000e-05 |
-1.600000000001600e-05 |
PASS |
| Eigenvalue 3 |
-5.423450000000000e-01 |
-5.423710000000000e-01 |
3.300000000000000e-05 |
2.600000000008151e-05 |
PASS |
| Eigenvalue 4 |
-5.423450000000000e-01 |
-5.423660000000000e-01 |
2.710000000000000e-05 |
2.100000000004876e-05 |
PASS |