| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.420000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.430897651000000e+01 |
-2.430972939000000e+01 |
1.220000000000000e-07 |
7.528800000002889e-04 |
FAIL |
| Ion-ion energy |
-1.442250723000000e+01 |
-1.442250723000000e+01 |
7.210000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.493429830000000e+00 |
-4.496861470000000e+00 |
2.250000000000000e-07 |
3.431639999999625e-03 |
FAIL |
| Hartree energy |
8.279263280000000e+00 |
8.278887590000000e+00 |
4.140000000000000e-07 |
3.756900000002616e-04 |
FAIL |
| Exchange energy |
-4.382345100000000e+00 |
-4.382265879999999e+00 |
2.190000000000000e-07 |
-7.922000000082363e-05 |
FAIL |
| Correlation energy |
-4.934919600000000e-01 |
-4.934883100000000e-01 |
2.470000000000000e-07 |
-3.650000000021691e-06 |
FAIL |
| Kinetic energy |
1.763331804000000e+01 |
1.763286828000000e+01 |
8.820000000000000e-08 |
4.497599999986335e-04 |
FAIL |
| Hubbard energy |
5.538166000000000e-02 |
5.465877000000000e-02 |
2.730000000000000e-07 |
7.228899999999969e-04 |
FAIL |
| Local Magnetic Moment (Li) |
-1.226838110000000e-05 |
0.000000000000000e+00 |
1.000000000000000e-04 |
-1.226838110000000e-05 |
PASS |
| Local Magnetic Moment (F) |
1.226838110000000e-05 |
0.000000000000000e+00 |
1.000000000000000e-04 |
1.226838110000000e-05 |
PASS |
| Occupation F down 2p2 |
1.922462110000000e+00 |
1.922801460000000e+00 |
4.810000000000000e-03 |
-3.393500000001826e-04 |
PASS |
| Occupation F down 2p3 |
1.920977050000000e+00 |
1.922801460000000e+00 |
4.810000000000000e-03 |
-1.824409999999999e-03 |
PASS |
| U2p F |
4.926190000000000e-01 |
4.928830000000000e-01 |
2.460000000000000e-05 |
-2.640000000000420e-04 |
FAIL |
| Kanamori U |
8.571310000000000e-01 |
8.575900000000000e-01 |
4.290000000000000e-04 |
-4.589999999999872e-04 |
FAIL |
| Kanamori Up |
7.752080000000000e-01 |
7.756240000000000e-01 |
3.880000000000000e-05 |
-4.159999999999719e-04 |
FAIL |
| Kanamori J |
4.183400000000000e-02 |
4.185700000000001e-02 |
2.090000000000000e-05 |
-2.300000000000219e-05 |
FAIL |
| 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 |
-9.419470000000000e-01 |
-9.419970000000000e-01 |
4.710000000000000e-05 |
4.999999999999449e-05 |
FAIL |
| Eigenvalue 3 |
-4.092760000000000e-01 |
-4.097020000000000e-01 |
2.050000000000000e-05 |
4.260000000000375e-04 |
FAIL |
| Eigenvalue 4 |
-4.088990000000000e-01 |
-4.097020000000000e-01 |
2.050000000000000e-05 |
8.029999999999982e-04 |
FAIL |
| Eigenvalue 5 |
2.830840000000000e-01 |
2.830530000000000e-01 |
1.420000000000000e-05 |
3.100000000000325e-05 |
FAIL |