Input 08-spin_orbit_coupling_full.01-hgh.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
0.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
-1.000000000000000e+00 |
FAIL |
| Eigenvalue 1 |
-8.911361800000000e+01 |
-2.732083400000000e+01 |
1.370000000000000e-05 |
-6.179278400000000e+01 |
FAIL |
| Eigenvalue 3 |
-3.553193800000000e+01 |
-2.642055300000000e+01 |
1.320000000000000e-05 |
-9.111384999999995e+00 |
FAIL |
| Eigenvalue 5 |
-2.592393500000000e+01 |
-1.723277900000000e+01 |
3.740000000000000e-05 |
-8.691155999999999e+00 |
FAIL |
| Eigenvalue 7 |
-2.221978100000000e+01 |
-1.577928200000000e+01 |
7.890000000000001e-06 |
-6.440499000000001e+00 |
FAIL |
| Eigenvalue 9 |
-1.244380700000000e+01 |
-1.470743000000000e+01 |
7.350000000000000e-05 |
2.263622999999999e+00 |
FAIL |
| Eigenvalue 11 |
-6.378784000000000e+00 |
-1.469870500000000e+01 |
1.540000000000000e-05 |
8.319921000000001e+00 |
FAIL |
| Eigenvalue 13 |
-4.126000000000000e-03 |
-1.389222200000000e+01 |
2.090000000000000e-05 |
1.388809600000000e+01 |
FAIL |
| Eigenvalue 15 |
5.690320000000000e-01 |
-1.365260900000000e+01 |
6.380000000000001e-05 |
1.422164100000000e+01 |
FAIL |
| <Sz> 1 |
-8.555000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
-1.355500000000000e+00 |
PASS |
| <Sz> 3 |
5.692000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
6.920000000000004e-02 |
PASS |
| <Sz> 5 |
-3.856000000000000e-01 |
4.741000000000000e-01 |
2.370000000000000e-03 |
-8.597000000000000e-01 |
FAIL |
| <Sz> 7 |
-2.421000000000000e-01 |
1.342000000000000e-01 |
6.710000000000000e-04 |
-3.763000000000000e-01 |
FAIL |
| <Sz> 9 |
2.788000000000000e-01 |
-8.380000000000000e-02 |
4.190000000000000e-03 |
3.626000000000000e-01 |
FAIL |
| <Sz> 11 |
1.238000000000000e-01 |
1.277000000000000e-01 |
6.390000000000000e-04 |
-3.900000000000015e-03 |
FAIL |
| <Sz> 13 |
-1.000000000000000e-04 |
-1.016000000000000e-01 |
5.080000000000000e-04 |
1.015000000000000e-01 |
FAIL |
| <Sz> 15 |
-3.000000000000000e-04 |
4.492000000000000e-01 |
2.250000000000000e-03 |
-4.495000000000000e-01 |
FAIL |
| Force |
2.578062940000000e+00 |
-9.802223630000000e-01 |
3.510000000000000e-05 |
3.558285303000000e+00 |
FAIL |