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 |
-2.079694071000000e+01 |
-2.079693624500000e+01 |
1.360000000000000e-04 |
-4.465000003506248e-06 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.357490050000000e+00 |
-5.357464775000000e+00 |
6.830000000000001e-05 |
-2.527499999960270e-05 |
PASS |
| Hartree energy |
1.803616056000000e+01 |
1.803615680000000e+01 |
1.510000000000000e-04 |
3.759999998464991e-06 |
PASS |
| Int[n*v_xc] |
-5.879662910000000e+00 |
-5.879632400000000e+00 |
2.480000000000000e-04 |
-3.051000000020565e-05 |
PASS |
| Exchange energy |
-3.282953020000000e+00 |
-3.282947035000000e+00 |
1.350000000000000e-04 |
-5.984999999597562e-06 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.815401150000000e+00 |
7.815512940000000e+00 |
1.860000000000000e-04 |
-1.117900000000560e-04 |
PASS |
| External energy |
-4.336555095000000e+01 |
-4.336572901000000e+01 |
3.820000000000000e-04 |
1.780599999960941e-04 |
PASS |
| Eigenvalue 1 |
-1.051595000000000e+00 |
-1.051597500000000e+00 |
1.040000000000000e-05 |
2.499999999905356e-06 |
PASS |
| Eigenvalue 2 |
-5.423920000000000e-01 |
-5.423870000000000e-01 |
8.800000000000000e-06 |
-5.000000000032756e-06 |
PASS |
| Eigenvalue 3 |
-5.423850000000000e-01 |
-5.423800000000000e-01 |
7.700000000000001e-06 |
-5.000000000032756e-06 |
PASS |
| Eigenvalue 4 |
-5.423740000000000e-01 |
-5.423705000000000e-01 |
1.160000000000000e-05 |
-3.500000000045134e-06 |
PASS |