| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.430972939000000e+01 |
-2.430972939000000e+01 |
1.220000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.442250723000000e+01 |
-1.442250723000000e+01 |
7.210000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.496861470000000e+00 |
-4.496861470000000e+00 |
2.250000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
8.278887590000000e+00 |
8.278887590000000e+00 |
4.140000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-4.382265880000000e+00 |
-4.382265879999999e+00 |
2.190000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Correlation energy |
-4.934883100000000e-01 |
-4.934883100000000e-01 |
2.470000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.763286828000000e+01 |
1.763286828000000e+01 |
8.820000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
5.465877000000000e-02 |
5.465877000000000e-02 |
2.730000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Li) |
-3.323856370000000e-11 |
0.000000000000000e+00 |
1.000000000000000e-04 |
-3.323856370000000e-11 |
PASS |
| Local Magnetic Moment (F) |
3.323856370000000e-11 |
0.000000000000000e+00 |
1.000000000000000e-04 |
3.323856370000000e-11 |
PASS |
| Occupation F down 2p2 |
1.923115300000000e+00 |
1.922801460000000e+00 |
4.810000000000000e-03 |
3.138400000000097e-04 |
PASS |
| Occupation F down 2p3 |
1.923115300000000e+00 |
1.922801460000000e+00 |
4.810000000000000e-03 |
3.138400000000097e-04 |
PASS |
| U2p F |
4.928940000000000e-01 |
4.928830000000000e-01 |
2.460000000000000e-05 |
1.099999999998325e-05 |
PASS |
| Kanamori U |
8.576080000000000e-01 |
8.575900000000000e-01 |
4.290000000000000e-04 |
1.800000000007351e-05 |
PASS |
| Kanamori Up |
7.756400000000000e-01 |
7.756240000000000e-01 |
3.880000000000000e-05 |
1.600000000001600e-05 |
PASS |
| Kanamori J |
4.185800000000000e-02 |
4.185700000000001e-02 |
2.090000000000000e-05 |
9.999999999940612e-07 |
PASS |
| k-point 2 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 2 (y) |
5.000000000000000e-01 |
5.000000000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 2 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-9.419970000000000e-01 |
-9.419970000000000e-01 |
4.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-4.097020000000000e-01 |
-4.097020000000000e-01 |
2.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-4.097020000000000e-01 |
-4.097020000000000e-01 |
2.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
2.830530000000000e-01 |
2.830530000000000e-01 |
1.420000000000000e-05 |
0.000000000000000e+00 |
PASS |