Input 43-gga_spinors.01-H.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.962022000000000e-01 |
-4.962021700000000e-01 |
7.340000000000000e-08 |
-2.999999998420932e-08 |
PASS |
| Eigenvalue 1 |
-2.736000000000000e-01 |
-2.736000000000000e-01 |
1.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
1.350570000000000e-01 |
1.325980000000000e-01 |
3.000000000000000e-05 |
2.459000000000017e-03 |
FAIL |
| <Sx> 1 |
5.000000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| <Sy> 1 |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| <Sz> 1 |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| <Sx> 1 |
4.903000000000000e-01 |
5.000000000000000e-01 |
2.500000000000000e-05 |
-9.699999999999986e-03 |
FAIL |
| <Sy> 1 |
-9.000000000000000e-04 |
0.000000000000000e+00 |
2.500000000000000e-05 |
-9.000000000000000e-04 |
FAIL |
| <Sz> 1 |
-1.300000000000000e-03 |
0.000000000000000e+00 |
2.500000000000000e-05 |
-1.300000000000000e-03 |
FAIL |