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 |
-2.517340596300000e+02 |
-2.517340551900000e+02 |
5.000000000000000e-06 |
-4.440000026306734e-06 |
PASS |
| Ion-ion energy |
-1.566336129300000e+02 |
-1.566336129300000e+02 |
7.830000000000001e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.046164508000000e+01 |
-3.046164352000000e+01 |
1.500000000000000e-06 |
-1.560000001177286e-06 |
FAIL |
| Hartree energy |
6.510589680000000e+01 |
6.510589381000000e+01 |
3.000000000000000e-06 |
2.989999998703752e-06 |
PASS |
| Exchange energy |
-3.308255937000000e+01 |
-3.308255894000000e+01 |
4.000000000000000e-07 |
-4.300000000512227e-07 |
FAIL |
| Correlation energy |
-2.702960130000000e+00 |
-2.702960120000000e+00 |
1.350000000000000e-07 |
-1.000000038331450e-08 |
PASS |
| Kinetic energy |
1.198139550600000e+02 |
1.198139516600000e+02 |
3.500000000000000e-06 |
3.399999997100167e-06 |
PASS |
| External energy |
-2.442347751200000e+02 |
-2.442347691800000e+02 |
6.000000000000000e-06 |
-5.939999994097889e-06 |
PASS |