Input 25-Fe_polarized.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.290000000000000e+02 |
2.290000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.517340589200000e+02 |
-2.517340551900000e+02 |
5.000000000000000e-06 |
-3.730000031509917e-06 |
PASS |
| Ion-ion energy |
-1.566336129300000e+02 |
-1.566336129300000e+02 |
7.830000000000001e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.046164365000000e+01 |
-3.046164352000000e+01 |
1.760000000000000e-06 |
-1.300000000981072e-07 |
PASS |
| Hartree energy |
6.510589747000000e+01 |
6.510589381000000e+01 |
3.590000000000000e-06 |
3.660000004401809e-06 |
FAIL |
| Exchange energy |
-3.308255926000000e+01 |
-3.308255894000000e+01 |
4.950000000000000e-07 |
-3.199999980552093e-07 |
PASS |
| Correlation energy |
-2.702960160000000e+00 |
-2.702960120000000e+00 |
1.350000000000000e-07 |
-4.000000020099037e-08 |
PASS |
| Kinetic energy |
1.198139552700000e+02 |
1.198139516600000e+02 |
4.400000000000000e-06 |
3.609999993159363e-06 |
PASS |
| External energy |
-2.442347760600000e+02 |
-2.442347692000000e+02 |
7.470000000000000e-06 |
-6.859999984953902e-06 |
PASS |