| 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 |
-9.549910359000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.988900000005401e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622327310000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.522389999999987e-03 |
PASS |
| Hartree energy |
1.636250493000000e+01 |
1.636231627000000e+01 |
2.100000000000000e-04 |
1.886599999991745e-04 |
PASS |
| Exchange energy |
-1.640878506000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.466280000001603e-03 |
PASS |
| Correlation energy |
-1.854243480000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.433259999999770e-03 |
PASS |
| Kinetic energy |
1.007493926000000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.370205999999996e-02 |
PASS |
| External energy |
-1.045743209400000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.857689999999934e-02 |
PASS |
| Hubbard energy |
1.826945700000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.434999999998856e-05 |
PASS |
| k-point 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-3.201230000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
3.130000000000077e-04 |
PASS |
| Eigenvalue 8 |
4.163800000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.216000000000003e-03 |
PASS |
| Eigenvalue 16 |
1.418740000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.073999999999995e-03 |
PASS |
| Eigenvalue 17 |
1.952610000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.970000000000032e-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) |
2.895542000000000e+00 |
2.888840000000000e+00 |
7.400000000000000e-03 |
6.702000000000208e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895531000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.699000000000233e-03 |
PASS |
| Local Magnetic Moment (O1) |
-4.000000000000000e-06 |
0.000000000000000e+00 |
1.500000000000000e-05 |
-4.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
-4.000000000000000e-06 |
0.000000000000000e+00 |
1.500000000000000e-05 |
-4.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427991000000000e-02 |
-3.352509000000000e-02 |
8.319999999999999e-04 |
-7.548199999999963e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331210600000000e-01 |
-4.334340300000000e-01 |
3.520000000000000e-04 |
3.129700000000235e-04 |
PASS |