| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.430889380000000e+01 |
-2.430889380000000e+01 |
1.220000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.442250723000000e+01 |
-1.442250723000000e+01 |
7.210000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.496901250000000e+00 |
-4.496901250000000e+00 |
2.250000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
8.277866280000000e+00 |
8.277866280000000e+00 |
4.140000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-4.382096760000000e+00 |
-4.382096760000000e+00 |
2.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.934830100000000e-01 |
-4.934830100000000e-01 |
2.470000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.762981408000000e+01 |
1.762981408000000e+01 |
8.810000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
5.468651000000000e-02 |
5.468651000000000e-02 |
2.730000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Li) |
-3.540685060000000e-12 |
0.000000000000000e+00 |
1.000000000000000e-04 |
-3.540685060000000e-12 |
PASS |
| Local Magnetic Moment (F) |
3.540685060000000e-12 |
0.000000000000000e+00 |
1.000000000000000e-04 |
3.540685060000000e-12 |
PASS |
| Occupation F down 2p2 |
1.923072940000000e+00 |
1.922801460000000e+00 |
4.810000000000000e-03 |
2.714799999998796e-04 |
PASS |
| Occupation F down 2p3 |
1.923072940000000e+00 |
1.922801460000000e+00 |
4.810000000000000e-03 |
2.714799999998796e-04 |
PASS |
| U2p F |
4.928830000000000e-01 |
4.928830000000000e-01 |
2.460000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Kanamori U |
8.575900000000000e-01 |
8.575900000000000e-01 |
4.290000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kanamori Up |
7.756240000000000e-01 |
7.756240000000000e-01 |
3.880000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Kanamori J |
4.185700000000000e-02 |
4.185700000000001e-02 |
2.090000000000000e-05 |
-6.938893903907228e-18 |
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 |
-9.421750000000000e-01 |
-9.421540000000000e-01 |
4.710000000000000e-05 |
-2.099999999993774e-05 |
PASS |
| Eigenvalue 3 |
-4.096460000000000e-01 |
-4.096460000000000e-01 |
2.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-4.096460000000000e-01 |
-4.096460000000000e-01 |
2.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
2.830920000000000e-01 |
2.830910000000000e-01 |
1.420000000000000e-05 |
1.000000000028756e-06 |
PASS |