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 |
-5.111807600000000e+01 |
-2.699153600000000e+01 |
1.350000000000000e-05 |
-2.412654000000000e+01 |
FAIL |
| Eigenvalue 3 |
-2.699036800000000e+01 |
-2.611300100000000e+01 |
1.310000000000000e-05 |
-8.773669999999960e-01 |
FAIL |
| Eigenvalue 5 |
-2.424077700000000e+01 |
-1.677094400000000e+01 |
8.389999999999999e-06 |
-7.469833000000001e+00 |
FAIL |
| Eigenvalue 7 |
-1.632021100000000e+01 |
-1.541523400000000e+01 |
7.710000000000001e-06 |
-9.049770000000006e-01 |
FAIL |
| Eigenvalue 9 |
-1.561772200000000e+01 |
-1.433957000000000e+01 |
7.169999999999999e-05 |
-1.278152000000002e+00 |
FAIL |
| Eigenvalue 11 |
-1.189980400000000e+01 |
-1.430146900000000e+01 |
7.150000000000000e-06 |
2.401665000000001e+00 |
FAIL |
| Eigenvalue 13 |
-2.863818000000000e+00 |
-1.351210700000000e+01 |
6.760000000000000e-06 |
1.064828900000000e+01 |
FAIL |
| Eigenvalue 15 |
4.446492000000000e+00 |
-1.316186900000000e+01 |
1.320000000000000e-13 |
1.760836100000000e+01 |
FAIL |
| <Sz> 1 |
-4.690000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
-9.690000000000000e-01 |
PASS |
| <Sz> 3 |
3.772000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
-1.228000000000000e-01 |
PASS |
| <Sz> 5 |
-4.446000000000000e-01 |
4.709000000000000e-01 |
2.350000000000000e-03 |
-9.155000000000000e-01 |
FAIL |
| <Sz> 7 |
-3.870000000000000e-02 |
1.281000000000000e-01 |
6.410000000000000e-04 |
-1.668000000000000e-01 |
FAIL |
| <Sz> 9 |
2.260000000000000e-02 |
1.289000000000000e-01 |
1.290000000000000e-04 |
-1.063000000000000e-01 |
FAIL |
| <Sz> 11 |
-1.690000000000000e-02 |
-8.770000000000000e-02 |
4.390000000000000e-03 |
7.080000000000000e-02 |
FAIL |
| <Sz> 13 |
3.030000000000000e-02 |
-9.870000000000001e-02 |
4.940000000000000e-03 |
1.290000000000000e-01 |
FAIL |
| <Sz> 15 |
5.550000000000000e-02 |
4.533000000000000e-01 |
2.270000000000000e-03 |
-3.978000000000000e-01 |
FAIL |
| Force |
2.068565150000000e+00 |
-5.924907220000000e-01 |
2.960000000000000e-08 |
2.661055872000000e+00 |
FAIL |