| 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 |
-9.549909158000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.976889999999344e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622326500000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.523200000000394e-03 |
PASS |
| Hartree energy |
1.636250456000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.882900000005350e-04 |
PASS |
| Exchange energy |
-1.640877967000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.460890000003275e-03 |
PASS |
| Correlation energy |
-1.854244320000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.432419999999768e-03 |
PASS |
| Kinetic energy |
1.007494014200000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.369323999999494e-02 |
PASS |
| External energy |
-1.045743317800000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.856606000001193e-02 |
PASS |
| Hubbard energy |
1.826943200000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.459999999999575e-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 |
4.164000000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.214000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.418730000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.072999999999994e-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) |
2.895538000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.698000000000537e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895524000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.692000000000142e-03 |
PASS |
| Local Magnetic Moment (O1) |
-6.000000000000000e-06 |
0.000000000000000e+00 |
5.500000000000000e-05 |
-6.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
-6.000000000000000e-06 |
0.000000000000000e+00 |
5.500000000000000e-05 |
-6.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427956000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.544700000000001e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.332326400000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.013900000000235e-04 |
PASS |