Input 07-spin_orbit_coupling.02-rkb.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
0.000000000000000e+00 |
1.000000000000000e+00 |
2.330000000000000e-06 |
-1.000000000000000e+00 |
FAIL |
| Eigenvalue 1 |
-6.374443300000000e+01 |
-2.699153600000000e+01 |
1.350000000000000e-05 |
-3.675289700000000e+01 |
FAIL |
| Eigenvalue 3 |
-4.223600700000000e+01 |
-2.611300100000000e+01 |
1.310000000000000e-05 |
-1.612300600000000e+01 |
FAIL |
| Eigenvalue 5 |
-2.086362100000000e+01 |
-1.677094400000000e+01 |
8.389999999999999e-06 |
-4.092676999999998e+00 |
FAIL |
| Eigenvalue 7 |
-1.493977200000000e+01 |
-1.541523400000000e+01 |
7.710000000000001e-06 |
4.754620000000003e-01 |
FAIL |
| Eigenvalue 9 |
-1.343735800000000e+01 |
-1.433957000000000e+01 |
7.169999999999999e-05 |
9.022119999999987e-01 |
FAIL |
| Eigenvalue 11 |
-1.030474500000000e+01 |
-1.430146900000000e+01 |
7.150000000000000e-06 |
3.996724000000000e+00 |
FAIL |
| Eigenvalue 13 |
-5.851000000000000e-03 |
-1.351210700000000e+01 |
6.760000000000000e-06 |
1.350625600000000e+01 |
FAIL |
| Eigenvalue 15 |
3.280000000000000e-03 |
-1.316186900000000e+01 |
1.320000000000000e-13 |
1.316514900000000e+01 |
FAIL |
| <Sz> 1 |
1.192400000000000e+00 |
5.000000000000000e-01 |
2.500000000000000e+00 |
6.923999999999999e-01 |
PASS |
| <Sz> 3 |
-3.819000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
-8.819000000000000e-01 |
PASS |
| <Sz> 5 |
1.598000000000000e-01 |
4.709000000000000e-01 |
2.350000000000000e-03 |
-3.111000000000000e-01 |
FAIL |
| <Sz> 7 |
-1.685000000000000e-01 |
1.281000000000000e-01 |
6.410000000000000e-04 |
-2.966000000000000e-01 |
FAIL |
| <Sz> 9 |
8.730000000000000e-02 |
1.289000000000000e-01 |
1.290000000000000e-04 |
-4.159999999999998e-02 |
FAIL |
| <Sz> 11 |
1.494000000000000e-01 |
-8.770000000000000e-02 |
4.390000000000000e-03 |
2.371000000000000e-01 |
FAIL |
| <Sz> 13 |
-1.000000000000000e-04 |
-9.870000000000001e-02 |
4.940000000000000e-03 |
9.860000000000001e-02 |
FAIL |
| <Sz> 15 |
0.000000000000000e+00 |
4.533000000000000e-01 |
2.270000000000000e-03 |
-4.533000000000000e-01 |
FAIL |
| Force |
-3.328626080000000e-01 |
-5.924907220000000e-01 |
2.960000000000000e-08 |
2.596281140000000e-01 |
FAIL |