Input 13-primitive.03-bcc_iron.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
8.379999999999999e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.258758982400000e+02 |
-1.258758982400000e+02 |
6.290000000000000e-08 |
1.421085471520200e-14 |
PASS |
| Ion-ion energy |
-7.831680646000000e+01 |
-7.831680646000000e+01 |
3.920000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.504710051000000e+01 |
-1.504710051000000e+01 |
7.520000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.271988088000000e+01 |
3.271988088000001e+01 |
3.270000000000000e-13 |
-7.105427357601002e-15 |
PASS |
| Exchange energy |
-1.642299817000000e+01 |
-1.642299800000000e+01 |
8.209999999999999e-06 |
-1.699999998550084e-07 |
PASS |
| Correlation energy |
-1.371515590000000e+00 |
-1.371515580000000e+00 |
6.860000000000001e-08 |
-9.999999939225290e-09 |
PASS |
| Kinetic energy |
6.005950383000000e+01 |
6.005950383000000e+01 |
3.000000000000000e-12 |
-7.105427357601002e-15 |
PASS |
| External energy |
-1.225439617300000e+02 |
-1.225439617300000e+02 |
1.230000000000000e-12 |
-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 |
-2.859365000000000e+00 |
-2.859365000000000e+00 |
1.430000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-1.671617000000000e+00 |
-1.671617000000000e+00 |
8.360000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-1.659669000000000e+00 |
-1.659669000000000e+00 |
8.300000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-1.014700000000000e-02 |
-1.014700000000000e-02 |
5.070000000000000e-06 |
1.734723475976807e-18 |
PASS |