| 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 |
-9.018424055000000e+01 |
-9.018444058000000e+01 |
2.210000000000000e-04 |
2.000300000020161e-04 |
PASS |
| Ion-ion energy |
-8.544424755000000e+01 |
-8.544424755000000e+01 |
4.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
1.882812520000000e+00 |
1.883280300000000e+00 |
5.160000000000000e-04 |
-4.677799999999177e-04 |
PASS |
| Hartree energy |
1.330449525000000e+01 |
1.330433862000000e+01 |
1.730000000000000e-04 |
1.566300000011012e-04 |
PASS |
| Exchange energy |
-1.584224692000000e+01 |
-1.584217469000000e+01 |
7.949999999999999e-05 |
-7.222999999889623e-05 |
PASS |
| Correlation energy |
-1.788255200000000e+00 |
-1.788261350000000e+00 |
6.750000000000000e-06 |
6.149999999927047e-06 |
PASS |
| Kinetic energy |
8.100276882999999e+01 |
8.100223046000001e+01 |
5.950000000000000e-04 |
5.383699999867986e-04 |
PASS |
| External energy |
-8.172084575000000e+01 |
-8.172024406000000e+01 |
6.660000000000000e-04 |
-6.016899999963243e-04 |
PASS |
| Hubbard energy |
3.040907500000000e-01 |
3.039176600000000e-01 |
1.910000000000000e-04 |
1.730900000000424e-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 |
-6.347485000000000e-02 |
-6.347190000000001e-02 |
3.420000000000000e-06 |
-2.949999999987685e-06 |
PASS |
| Occupation Ni2 up-down 3d5 |
-3.990499300000000e-01 |
-3.990146000000000e-01 |
3.890000000000000e-05 |
-3.533000000000008e-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 |
7.605700000000000e-02 |
7.604000000000000e-02 |
3.800000000000000e-04 |
1.700000000000312e-05 |
PASS |
| Eigenvalue 17 |
1.106070000000000e-01 |
1.106020000000000e-01 |
5.530000000000000e-06 |
4.999999999991123e-06 |
PASS |