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 |
-7.368731900000000e+01 |
-2.732083400000000e+01 |
1.370000000000000e-05 |
-4.636648500000000e+01 |
FAIL |
| Eigenvalue 3 |
-3.907114200000000e+01 |
-2.642055300000000e+01 |
1.320000000000000e-05 |
-1.265058900000000e+01 |
FAIL |
| Eigenvalue 5 |
-2.698720200000000e+01 |
-1.723277900000000e+01 |
3.740000000000000e-05 |
-9.754422999999999e+00 |
FAIL |
| Eigenvalue 7 |
-1.695933100000000e+01 |
-1.577928200000000e+01 |
7.890000000000001e-06 |
-1.180048999999999e+00 |
FAIL |
| Eigenvalue 9 |
-1.358041200000000e+01 |
-1.470743000000000e+01 |
7.350000000000000e-05 |
1.127017999999998e+00 |
FAIL |
| Eigenvalue 11 |
-1.032172200000000e+01 |
-1.469870500000000e+01 |
1.540000000000000e-05 |
4.376983000000001e+00 |
FAIL |
| Eigenvalue 13 |
4.500000000000000e-05 |
-1.389222200000000e+01 |
2.090000000000000e-05 |
1.389226700000000e+01 |
FAIL |
| Eigenvalue 15 |
1.082900000000000e-02 |
-1.365260900000000e+01 |
6.380000000000001e-05 |
1.366343800000000e+01 |
FAIL |
| <Sz> 1 |
-4.431000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
-9.431000000000000e-01 |
PASS |
| <Sz> 3 |
3.666000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e+00 |
-1.334000000000000e-01 |
PASS |
| <Sz> 5 |
-3.420000000000000e-02 |
4.741000000000000e-01 |
2.370000000000000e-03 |
-5.083000000000000e-01 |
FAIL |
| <Sz> 7 |
-1.410000000000000e-02 |
1.342000000000000e-01 |
6.710000000000000e-04 |
-1.483000000000000e-01 |
FAIL |
| <Sz> 9 |
3.318000000000000e-01 |
-8.380000000000000e-02 |
4.190000000000000e-03 |
4.156000000000000e-01 |
FAIL |
| <Sz> 11 |
-5.840000000000000e-02 |
1.277000000000000e-01 |
6.390000000000000e-04 |
-1.861000000000000e-01 |
FAIL |
| <Sz> 13 |
0.000000000000000e+00 |
-1.016000000000000e-01 |
5.080000000000000e-04 |
1.016000000000000e-01 |
FAIL |
| <Sz> 15 |
0.000000000000000e+00 |
4.492000000000000e-01 |
2.250000000000000e-03 |
-4.492000000000000e-01 |
FAIL |
| Force |
6.304590640000000e+00 |
-9.802223630000000e-01 |
3.510000000000000e-05 |
7.284813003000000e+00 |
FAIL |