Input 07-sic.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
5.000000000000000e-01 |
2.500000000000000e+00 |
5.000000000000000e-01 |
PASS |
| Total energy |
-2.079843124000000e+01 |
-2.079863452000000e+01 |
1.910000000000000e-04 |
2.032800000009161e-04 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.358145870000000e+00 |
-5.358280375000000e+00 |
1.360000000000000e-04 |
1.345049999992298e-04 |
PASS |
| Hartree energy |
1.803713030000000e+01 |
1.803741040000000e+01 |
2.890000000000000e-04 |
-2.801000000012266e-04 |
PASS |
| Int[n*v_xc] |
-5.879690550000000e+00 |
-5.880130274999999e+00 |
4.850000000000000e-04 |
4.397249999987807e-04 |
PASS |
| Exchange energy |
-3.282845620000000e+00 |
-3.283067635000000e+00 |
2.440000000000000e-04 |
2.220150000002974e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.808993580000000e+00 |
7.808949300000000e+00 |
1.200000000000000e-04 |
4.428000000000765e-05 |
PASS |
| External energy |
-4.336173207000000e+01 |
-4.336200380000000e+01 |
2.710000000000000e-04 |
2.717299999943634e-04 |
FAIL |
| Eigenvalue 1 |
-1.050847000000000e+00 |
-1.050868000000000e+00 |
1.980000000000000e-05 |
2.099999999982671e-05 |
FAIL |
| Eigenvalue 2 |
-5.427970000000000e-01 |
-5.427870000000000e-01 |
2.710000000000000e-05 |
-9.999999999954490e-06 |
PASS |
| Eigenvalue 3 |
-5.427140000000000e-01 |
-5.427440000000000e-01 |
3.080000000000000e-05 |
2.999999999997449e-05 |
PASS |
| Eigenvalue 4 |
-5.427140000000000e-01 |
-5.427419999999999e-01 |
2.810000000000000e-05 |
2.799999999991698e-05 |
PASS |