| 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 |
-9.018464179999999e+01 |
-9.018444058000000e+01 |
2.210000000000000e-04 |
-2.012199999938957e-04 |
PASS |
| Ion-ion energy |
-8.544424755000000e+01 |
-8.544424755000000e+01 |
4.270000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
1.883749120000000e+00 |
1.883280300000000e+00 |
5.160000000000000e-04 |
4.688200000000364e-04 |
PASS |
| Hartree energy |
1.330418101000000e+01 |
1.330433862000000e+01 |
1.730000000000000e-04 |
-1.576099999986980e-04 |
PASS |
| Exchange energy |
-1.584210241000000e+01 |
-1.584217469000000e+01 |
7.949999999999999e-05 |
7.227999999948054e-05 |
PASS |
| Correlation energy |
-1.788267490000000e+00 |
-1.788261350000000e+00 |
6.750000000000000e-06 |
-6.139999999987822e-06 |
PASS |
| Kinetic energy |
8.100168945999999e+01 |
8.100223046000001e+01 |
5.950000000000000e-04 |
-5.410000000125592e-04 |
PASS |
| External energy |
-8.171963894000000e+01 |
-8.172024406000000e+01 |
6.660000000000000e-04 |
6.051200000030121e-04 |
PASS |
| Hubbard energy |
3.037440800000000e-01 |
3.039176600000000e-01 |
1.910000000000000e-04 |
-1.735799999999510e-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) |
3.665315000000000e+00 |
3.665322000000000e+00 |
1.830000000000000e-05 |
-6.999999999646178e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-3.665315000000000e+00 |
-3.665528000000000e+00 |
2.350000000000000e-04 |
2.130000000000187e-04 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.000000000000000e-04 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
1.000000000000000e-04 |
5.000000000000000e-03 |
-1.000000000000000e-04 |
PASS |
| Occupation Ni2 up-down 3d4 |
-6.346883000000000e-02 |
-6.347190000000001e-02 |
3.420000000000000e-06 |
3.070000000007789e-06 |
PASS |
| Occupation Ni2 up-down 3d5 |
-3.989792000000000e-01 |
-3.990146000000000e-01 |
3.890000000000000e-05 |
3.540000000001875e-05 |
PASS |
| Eigenvalue 1 |
-3.822570000000000e-01 |
-3.822550000000000e-01 |
1.910000000000000e-05 |
-2.000000000002000e-06 |
PASS |
| Eigenvalue 8 |
-2.056100000000000e-02 |
-2.055000000000000e-02 |
1.260000000000000e-05 |
-1.100000000000059e-05 |
PASS |
| Eigenvalue 16 |
7.603000000000000e-02 |
7.604000000000000e-02 |
3.800000000000000e-04 |
-9.999999999996123e-06 |
PASS |
| Eigenvalue 17 |
1.105990000000000e-01 |
1.106020000000000e-01 |
5.530000000000000e-06 |
-3.000000000003000e-06 |
PASS |