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 |
-2.079699052000000e+01 |
-2.079693624500000e+01 |
1.360000000000000e-04 |
-5.427500000365626e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357495430000000e+00 |
-5.357464775000000e+00 |
6.830000000000001e-05 |
-3.065499999976851e-05 |
PASS |
| Hartree energy |
1.803618856000000e+01 |
1.803615680000000e+01 |
1.510000000000000e-04 |
3.175999999882606e-05 |
PASS |
| Int[n*v_xc] |
-5.879642420000000e+00 |
-5.879632400000000e+00 |
2.480000000000000e-04 |
-1.001999999949987e-05 |
PASS |
| Exchange energy |
-3.282948940000000e+00 |
-3.282947035000000e+00 |
1.350000000000000e-04 |
-1.904999999524648e-06 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815605020000000e+00 |
7.815512940000000e+00 |
1.860000000000000e-04 |
9.207999999993888e-05 |
PASS |
| External energy |
-4.336585551000000e+01 |
-4.336572901000000e+01 |
3.820000000000000e-04 |
-1.265000000074679e-04 |
PASS |
| Eigenvalue 1 |
-1.051601000000000e+00 |
-1.051597500000000e+00 |
1.040000000000000e-05 |
-3.500000000045134e-06 |
PASS |
| Eigenvalue 2 |
-5.423910000000000e-01 |
-5.423870000000000e-01 |
8.800000000000000e-06 |
-4.000000000004000e-06 |
PASS |
| Eigenvalue 3 |
-5.423829999999999e-01 |
-5.423800000000000e-01 |
7.700000000000001e-06 |
-2.999999999975245e-06 |
PASS |
| Eigenvalue 4 |
-5.423720000000000e-01 |
-5.423705000000000e-01 |
1.160000000000000e-05 |
-1.499999999987622e-06 |
PASS |