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 |
-2.517340553600000e+02 |
-2.517340551900000e+02 |
5.000000000000000e-06 |
-1.700000495929999e-07 |
PASS |
| Ion-ion energy |
-1.566336129300000e+02 |
-1.566336129300000e+02 |
7.830000000000001e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.046164353000000e+01 |
-3.046164352000000e+01 |
3.000000000000000e-06 |
-1.000000082740371e-08 |
PASS |
| Hartree energy |
6.510589396000000e+01 |
6.510589381000000e+01 |
5.000000000000000e-06 |
1.500000053056283e-07 |
PASS |
| Exchange energy |
-3.308255893000000e+01 |
-3.308255894000000e+01 |
5.000000000000000e-07 |
1.000000082740371e-08 |
PASS |
| Correlation energy |
-2.702960120000000e+00 |
-2.702960120000000e+00 |
1.350000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| Kinetic energy |
1.198139516900000e+02 |
1.198139516600000e+02 |
4.500000000000000e-06 |
2.999999537678377e-08 |
PASS |
| External energy |
-2.442347693600000e+02 |
-2.442347691800000e+02 |
6.500000000000000e-06 |
-1.800000006824121e-07 |
PASS |