Input 13-primitive.03-bcc_iron.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
8.389999999999999e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.258744991900000e+02 |
-1.258744991900000e+02 |
1.260000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-7.831680646000000e+01 |
-7.831680646000000e+01 |
3.920000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.504703176000000e+01 |
-1.504703176000000e+01 |
7.520000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.271841312000000e+01 |
3.271841312000000e+01 |
1.640000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.642276356000000e+01 |
-1.642276356000000e+01 |
8.210000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.371508970000000e+00 |
-1.371508970000000e+00 |
6.860000000000001e-08 |
-2.220446049250313e-16 |
PASS |
| Kinetic energy |
6.005687022000000e+01 |
6.005687022000000e+01 |
3.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.225387037500000e+02 |
-1.225387037500000e+02 |
6.130000000000000e-08 |
1.421085471520200e-14 |
PASS |
| k-point 2 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 2 (y) |
5.000000000000000e-01 |
5.000000000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 2 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.859431000000000e+00 |
-2.859431000000000e+00 |
1.430000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-1.671607000000000e+00 |
-1.671607000000000e+00 |
8.360000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Eigenvalue 3 |
-1.659658000000000e+00 |
-1.659658000000000e+00 |
8.300000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Eigenvalue 4 |
-1.013600000000000e-02 |
-1.013600000000000e-02 |
1.010000000000000e-16 |
1.734723475976807e-18 |
PASS |