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 |
-2.079657583000000e+01 |
-2.079684332000000e+01 |
2.940000000000000e-04 |
2.674900000023683e-04 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357408460000000e+00 |
-5.357531500000000e+00 |
1.350000000000000e-04 |
1.230400000000742e-04 |
PASS |
| Hartree energy |
1.803552943000000e+01 |
1.803583342000000e+01 |
3.340000000000000e-04 |
-3.039899999990325e-04 |
PASS |
| Int[n*v_xc] |
-5.878844990000000e+00 |
-5.879242529999999e+00 |
4.370000000000000e-04 |
3.975399999989193e-04 |
PASS |
| Exchange energy |
-3.282482930000000e+00 |
-3.282713600000000e+00 |
2.540000000000000e-04 |
2.306700000000994e-04 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815826000000000e+00 |
7.815807830000000e+00 |
1.170000000000000e-04 |
1.817000000059465e-05 |
PASS |
| External energy |
-4.336562038000000e+01 |
-4.336591797000000e+01 |
3.270000000000000e-04 |
2.975899999952958e-04 |
PASS |
| Eigenvalue 1 |
-1.051606000000000e+00 |
-1.051617000000000e+00 |
1.260000000000000e-05 |
1.099999999998325e-05 |
PASS |
| Eigenvalue 2 |
-5.424170000000000e-01 |
-5.424040000000000e-01 |
2.710000000000000e-05 |
-1.300000000004076e-05 |
PASS |
| Eigenvalue 3 |
-5.423410000000000e-01 |
-5.423710000000000e-01 |
3.300000000000000e-05 |
3.000000000008551e-05 |
PASS |
| Eigenvalue 4 |
-5.423410000000000e-01 |
-5.423660000000000e-01 |
2.710000000000000e-05 |
2.500000000005276e-05 |
PASS |