| 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 |
-9.549908200000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.967310000002499e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622372620000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.477080000000022e-03 |
PASS |
| Hartree energy |
1.636251162000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.953499999984842e-04 |
PASS |
| Exchange energy |
-1.640866797000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.349190000001784e-03 |
PASS |
| Correlation energy |
-1.854261400000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.415339999999876e-03 |
PASS |
| Kinetic energy |
1.007495550200000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.353963999999053e-02 |
PASS |
| External energy |
-1.045745473900000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.835044999999980e-02 |
PASS |
| Hubbard energy |
1.826956400000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.327999999999665e-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 |
-3.201260000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
3.099999999999770e-04 |
PASS |
| Eigenvalue 8 |
4.168500000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.169000000000004e-03 |
PASS |
| Eigenvalue 16 |
1.418980000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.097999999999991e-03 |
PASS |
| Eigenvalue 17 |
1.952520000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.880000000000219e-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) |
2.895371000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.531000000000287e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895525000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.693000000000282e-03 |
PASS |
| Local Magnetic Moment (O1) |
6.200000000000000e-05 |
0.000000000000000e+00 |
6.900000000000000e-05 |
6.200000000000000e-05 |
PASS |
| Local Magnetic Moment (O2) |
6.200000000000000e-05 |
0.000000000000000e+00 |
6.900000000000000e-05 |
6.200000000000000e-05 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427217000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.470799999999972e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.332265800000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.074500000000534e-04 |
PASS |
| Force 1 (x) |
-2.249882250000000e-12 |
4.951888860000000e-12 |
1.490000000000000e-11 |
-7.201771110000000e-12 |
PASS |
| Force 1 (y) |
-2.250490120000000e-12 |
4.953270400000000e-12 |
1.490000000000000e-11 |
-7.203760520000000e-12 |
PASS |
| Force 1 (z) |
5.874511370000000e-11 |
1.223305860000000e-11 |
1.130000000000000e-10 |
4.651205510000000e-11 |
PASS |
| Force 2 (x) |
-2.248669790000000e-12 |
4.967916680000000e-12 |
1.490000000000000e-11 |
-7.216586470000000e-12 |
PASS |
| Force 2 (y) |
-2.250983160000000e-12 |
4.962863560000000e-12 |
1.490000000000000e-11 |
-7.213846720000000e-12 |
PASS |
| Force 2 (z) |
5.872592310000000e-11 |
1.223235380000000e-11 |
1.130000000000000e-10 |
4.649356930000000e-11 |
PASS |
| Force 3 (x) |
8.998258830000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
5.030733339999999e-04 |
PASS |
| Force 3 (y) |
8.998258830000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
5.030733339999999e-04 |
PASS |
| Force 3 (z) |
-8.998259120000000e-04 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
-5.030731480000000e-04 |
PASS |
| Force 4 (x) |
-8.998258780000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
-5.030733180000000e-04 |
PASS |
| Force 4 (y) |
-8.998258780000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
-5.030733180000000e-04 |
PASS |
| Force 4 (z) |
8.998257940000000e-04 |
3.967528160000000e-04 |
5.530000000000000e-04 |
5.030729780000000e-04 |
PASS |