| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.260000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.430952923000000e+01 |
-2.430952923000000e+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 |
-4.503035780000000e+00 |
-4.503035779999999e+00 |
2.250000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Hartree energy |
8.279869789999999e+00 |
8.279869789999999e+00 |
4.140000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-4.382465930000000e+00 |
-4.382465930000000e+00 |
2.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.934977400000000e-01 |
-4.934920000000000e-01 |
2.470000000000000e-05 |
-5.740000000031831e-06 |
PASS |
| Kinetic energy |
1.763413158000000e+01 |
1.763413158000000e+01 |
1.760000000000000e-13 |
-3.552713678800501e-15 |
PASS |
| Hubbard energy |
5.490259000000000e-02 |
5.490259000000000e-02 |
2.750000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Li) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (F) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Occupation F down 2p2 |
9.615896600000000e-01 |
9.615896600000000e-01 |
4.810000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Occupation F down 2p3 |
9.615896600000000e-01 |
9.615896600000000e-01 |
4.810000000000000e-07 |
0.000000000000000e+00 |
PASS |
| U2p F |
4.954890000000000e-01 |
4.954780000000000e-01 |
2.480000000000000e-05 |
1.100000000003876e-05 |
PASS |
| Kanamori U |
8.638810000000000e-01 |
8.638620000000000e-01 |
4.320000000000000e-05 |
1.899999999999125e-05 |
PASS |
| Kanamori Up |
7.801010000000000e-01 |
7.800840000000000e-01 |
3.900000000000000e-05 |
1.700000000004476e-05 |
PASS |
| Kanamori J |
4.220400000000000e-02 |
4.220400000000001e-02 |
2.110000000000000e-07 |
-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 up |
-9.418860000000000e-01 |
-9.418860000000000e-01 |
4.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 dn |
-9.418860000000000e-01 |
-9.418860000000000e-01 |
4.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 up |
-4.107690000000000e-01 |
-4.107690000000000e-01 |
2.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 up |
-4.107690000000000e-01 |
-4.107690000000000e-01 |
2.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 up |
2.830460000000000e-01 |
2.830460000000000e-01 |
1.420000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Force 1 (x) |
-5.468308340000000e-13 |
0.000000000000000e+00 |
1.500000000000000e-12 |
-5.468308340000000e-13 |
PASS |
| Force 1 (y) |
6.617268800000001e-14 |
0.000000000000000e+00 |
1.500000000000000e-12 |
6.617268800000001e-14 |
PASS |
| Force 1 (z) |
-5.277916310000000e-13 |
0.000000000000000e+00 |
1.500000000000000e-12 |
-5.277916310000000e-13 |
PASS |
| Force 2 (x) |
5.468308340000000e-13 |
0.000000000000000e+00 |
1.500000000000000e-12 |
5.468308340000000e-13 |
PASS |
| Force 2 (y) |
-6.617268800000001e-14 |
0.000000000000000e+00 |
1.500000000000000e-12 |
-6.617268800000001e-14 |
PASS |
| Force 2 (z) |
5.277916310000000e-13 |
0.000000000000000e+00 |
1.500000000000000e-12 |
5.277916310000000e-13 |
PASS |