| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Total energy |
-9.018424014000000e+01 |
-9.018444058000000e+01 |
2.210000000000000e-04 |
2.004400000004125e-04 |
PASS |
| Ion-ion energy |
-8.544424755000000e+01 |
-8.544424755000000e+01 |
4.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
1.882811480000000e+00 |
1.883280300000000e+00 |
5.160000000000000e-04 |
-4.688200000000364e-04 |
PASS |
| Hartree energy |
1.330449631000000e+01 |
1.330433862000000e+01 |
1.730000000000000e-04 |
1.576899999999881e-04 |
PASS |
| Exchange energy |
-1.584224699000000e+01 |
-1.584217469000000e+01 |
7.949999999999999e-05 |
-7.229999999935899e-05 |
PASS |
| Correlation energy |
-1.788255250000000e+00 |
-1.788261350000000e+00 |
6.750000000000000e-06 |
6.100000000008876e-06 |
PASS |
| Kinetic energy |
8.100277176000000e+01 |
8.100223046000001e+01 |
5.950000000000000e-04 |
5.412999999947488e-04 |
PASS |
| External energy |
-8.172084955000000e+01 |
-8.172024406000000e+01 |
6.660000000000000e-04 |
-6.054899999980989e-04 |
PASS |
| Hubbard energy |
3.040912100000000e-01 |
3.039176600000000e-01 |
1.910000000000000e-04 |
1.735500000000223e-04 |
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 |
| Local Magnetic Moment (Ni1) |
3.665328000000000e+00 |
3.665322000000000e+00 |
1.830000000000000e-05 |
6.000000000394579e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.665742000000000e+00 |
-3.665528000000000e+00 |
2.350000000000000e-04 |
-2.139999999997144e-04 |
PASS |
| Local Magnetic Moment (O1) |
1.950000000000000e-04 |
1.000000000000000e-04 |
5.000000000000000e-03 |
9.499999999999999e-05 |
PASS |
| Local Magnetic Moment (O2) |
1.950000000000000e-04 |
1.000000000000000e-04 |
5.000000000000000e-03 |
9.499999999999999e-05 |
PASS |
| Occupation Ni2 up-down 3d4 |
-6.347483000000000e-02 |
-6.347190000000001e-02 |
3.420000000000000e-06 |
-2.929999999984334e-06 |
PASS |
| Occupation Ni2 up-down 3d5 |
-3.990498200000000e-01 |
-3.990146000000000e-01 |
3.890000000000000e-05 |
-3.522000000000247e-05 |
PASS |
| Eigenvalue 1 |
-3.822540000000000e-01 |
-3.822550000000000e-01 |
1.910000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 8 |
-2.053800000000000e-02 |
-2.055000000000000e-02 |
1.260000000000000e-05 |
1.199999999999812e-05 |
PASS |
| Eigenvalue 16 |
7.605600000000000e-02 |
7.604000000000000e-02 |
3.800000000000000e-04 |
1.600000000000212e-05 |
PASS |
| Eigenvalue 17 |
1.106060000000000e-01 |
1.106020000000000e-01 |
5.530000000000000e-06 |
3.999999999990123e-06 |
PASS |