| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
3.000000000000000e+00 |
3.000000000000000e+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 |
4.800000000000000e+01 |
4.800000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-5.362616480000000e+00 |
-5.362616480000000e+00 |
2.680000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-6.595957720000000e+00 |
-6.595957719999999e+00 |
3.300000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Eigenvalues sum |
8.367700000000000e-01 |
8.367700000000000e-01 |
4.180000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.384852000000001e-02 |
6.384852000000001e-02 |
3.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.279080000000000e+00 |
-1.279080000000000e+00 |
6.400000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-2.358682600000000e-01 |
-2.358682800000000e-01 |
1.180000000000000e-07 |
2.000000001722846e-08 |
PASS |
| Kinetic energy |
2.300644840000000e+00 |
2.300644840000000e+00 |
1.150000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| External energy |
3.837961400000000e-01 |
3.837961400000000e-01 |
1.920000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.588340000000000e-01 |
-2.588340000000000e-01 |
1.290000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.588340000000000e-01 |
-2.588340000000000e-01 |
1.290000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
5.902010000000000e-01 |
5.902010000000000e-01 |
2.950000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
7.689430000000000e-01 |
7.689430000000000e-01 |
3.840000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - x |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.100000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - y |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.100000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - z |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.100000000000000e-05 |
0.000000000000000e+00 |
PASS |
| x current sp 1 |
-1.465982618369640e-03 |
-1.465982618437710e-03 |
7.430000000000000e-14 |
6.807011551646092e-14 |
PASS |
| x current sp 2 |
1.465982618369660e-03 |
1.465982618437920e-03 |
7.460000000000001e-14 |
-6.826006773708038e-14 |
PASS |
| x current sp 3 |
-3.866525122260300e-03 |
-3.866525122224400e-03 |
1.260000000000000e-13 |
-3.589966865447103e-14 |
PASS |
| x current sp 4 |
3.858082244829440e-03 |
3.858082244898000e-03 |
8.720000000000000e-14 |
-6.856060857929336e-14 |
PASS |
| z Force Local |
5.007825300000000e-13 |
1.438051600000000e-13 |
7.559999999999999e-12 |
3.569773700000000e-13 |
PASS |
| z Force NL |
5.796261450000000e-13 |
1.942663300000000e-13 |
1.100000000000000e-11 |
3.853598150000000e-13 |
PASS |