| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
1.660000000000000e+02 |
1.660000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
1.200000000000000e+01 |
1.200000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.119712011000000e+01 |
-1.119712011000000e+01 |
5.600000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.082953223000000e+01 |
-1.082953223000000e+01 |
5.410000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.973328700000000e-01 |
-5.973328700000000e-01 |
2.990000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.947605000000000e-01 |
5.947605000000000e-01 |
2.970000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.274639020000000e+00 |
-2.274639020000000e+00 |
1.140000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.433874300000000e-01 |
-4.433873900000000e-01 |
2.220000000000000e-07 |
-4.000000003445692e-08 |
PASS |
| Kinetic energy |
3.561985790000000e+00 |
3.561985800000000e+00 |
1.780000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| External energy |
-1.806307710000000e+00 |
-1.806307725000000e+00 |
1.650000000000000e-08 |
1.500000013088254e-08 |
PASS |
| Eigenvalue 1 |
-3.082720000000000e-01 |
-3.082720000000000e-01 |
1.540000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-3.082720000000000e-01 |
-3.082720000000000e-01 |
1.540000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-1.897950000000000e-01 |
-1.897950000000000e-01 |
9.490000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
2.023900000000000e-02 |
2.023900000000000e-02 |
1.010000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - y |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment - z |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| x current sp 1 |
-1.831102196635620e-03 |
-1.831102267256070e-03 |
7.770000000000000e-11 |
7.062045024285035e-11 |
PASS |
| x current sp 2 |
-2.156037323733560e-03 |
-2.156037285958015e-03 |
4.160000000000000e-11 |
-3.777554484496459e-11 |
PASS |
| x current sp 3 |
3.368731313325860e-05 |
3.368737389870360e-05 |
6.680000000000000e-11 |
-6.076544500324861e-11 |
PASS |
| x current sp 4 |
2.123762935669890e-05 |
2.123763215857060e-05 |
3.080000000000000e-12 |
-2.801871700554596e-12 |
PASS |
| z Force Local |
-1.912409480000000e-01 |
-1.912409680000000e-01 |
2.150000000000000e-08 |
2.000000001722846e-08 |
PASS |
| z Force NL |
3.673306290000000e-03 |
3.673311460000000e-03 |
5.690000000000000e-09 |
-5.170000000158381e-09 |
PASS |