| 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 |
-9.549912646000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.011770000000524e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622319550000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.530150000000344e-03 |
PASS |
| Hartree energy |
1.636249899000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.827199999979712e-04 |
PASS |
| Exchange energy |
-1.640881805000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.499270000002724e-03 |
PASS |
| Correlation energy |
-1.854238210000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.438529999999716e-03 |
PASS |
| Kinetic energy |
1.007493319300000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.376272999999628e-02 |
PASS |
| External energy |
-1.045742394300000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.865841000000046e-02 |
PASS |
| Hubbard energy |
1.826946000000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.431999999997659e-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 |
-3.201220000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
3.139999999999810e-04 |
PASS |
| Eigenvalue 8 |
4.163000000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.224000000000004e-03 |
PASS |
| Eigenvalue 16 |
1.418780000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.077999999999999e-03 |
PASS |
| Eigenvalue 17 |
1.952630000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.990000000000052e-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) |
2.895563000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.723000000000479e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895563000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.731000000000265e-03 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.426961000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.445199999999985e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331951600000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.388700000000021e-04 |
PASS |
| Force 1 (x) |
4.824381420000000e-12 |
2.140662420000000e-11 |
2.270000000000000e-11 |
-1.658224278000000e-11 |
PASS |
| Force 1 (y) |
4.822491200000000e-12 |
2.140500470000000e-11 |
2.270000000000000e-11 |
-1.658251350000000e-11 |
PASS |
| Force 1 (z) |
-2.633715060000000e-11 |
-4.335487430000000e-11 |
4.780000000000000e-11 |
1.701772370000000e-11 |
PASS |
| Force 2 (x) |
4.822571230000000e-12 |
2.141028330000000e-11 |
2.270000000000000e-11 |
-1.658771207000000e-11 |
PASS |
| Force 2 (y) |
4.821938640000000e-12 |
2.141008800000000e-11 |
2.270000000000000e-11 |
-1.658814936000000e-11 |
PASS |
| Force 2 (z) |
-2.634032070000000e-11 |
-4.351964780000000e-11 |
4.780000000000000e-11 |
1.717932710000000e-11 |
PASS |
| Force 3 (x) |
-4.149133020000000e-07 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
1.333956876980000e-04 |
PASS |
| Force 3 (y) |
-4.149133010000000e-07 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
1.333956876990000e-04 |
PASS |
| Force 3 (z) |
4.149351750000000e-07 |
1.338114620000000e-04 |
5.940000000000000e-04 |
-1.333965268250000e-04 |
PASS |
| Force 4 (x) |
4.149036550000000e-07 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-1.333956438450000e-04 |
PASS |
| Force 4 (y) |
4.149036570000000e-07 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-1.333956438430000e-04 |
PASS |
| Force 4 (z) |
-4.148824980000000e-07 |
-1.338113760000000e-04 |
5.940000000000000e-04 |
1.333964935020000e-04 |
PASS |