Input 07-spin_orbit_coupling.02-rkb.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.330000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.728752000000000e+01 |
-2.728752000000000e+01 |
1.360000000000000e-04 |
-3.552713678800501e-15 |
PASS |
| Eigenvalue 3 |
-2.640807600000000e+01 |
-2.640807600000000e+01 |
1.320000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-1.705814200000000e+01 |
-1.705814200000000e+01 |
8.530000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 |
-1.572034200000000e+01 |
-1.572034200000000e+01 |
7.859999999999999e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 9 |
-1.463505200000000e+01 |
-1.463505200000000e+01 |
7.320000000000000e-06 |
1.776356839400250e-15 |
PASS |
| Eigenvalue 11 |
-1.461971900000000e+01 |
-1.461971900000000e+01 |
7.310000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 13 |
-1.381372300000000e+01 |
-1.381372300000000e+01 |
6.910000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 15 |
-1.347135700000000e+01 |
-1.347135700000000e+01 |
6.740000000000000e-06 |
1.776356839400250e-15 |
PASS |
| <Sz> 1 |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| <Sz> 3 |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
0.000000000000000e+00 |
PASS |
| <Sz> 5 |
4.696000000000000e-01 |
4.709000000000000e-01 |
2.350000000000000e-03 |
-1.299999999999968e-03 |
PASS |
| <Sz> 7 |
1.281000000000000e-01 |
1.281000000000000e-01 |
6.410000000000000e-04 |
0.000000000000000e+00 |
PASS |
| <Sz> 9 |
1.292000000000000e-01 |
1.296000000000000e-01 |
6.480000000000000e-04 |
-3.999999999999837e-04 |
PASS |
| <Sz> 11 |
-8.770000000000000e-02 |
-8.770000000000000e-02 |
4.390000000000000e-03 |
0.000000000000000e+00 |
PASS |
| <Sz> 13 |
-9.870000000000000e-02 |
-9.870000000000001e-02 |
4.940000000000000e-03 |
1.387778780781446e-17 |
PASS |
| <Sz> 15 |
4.533000000000000e-01 |
4.533000000000000e-01 |
2.270000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Force |
-8.146873600000000e-01 |
-8.146873600000000e-01 |
4.070000000000000e-07 |
0.000000000000000e+00 |
PASS |