| 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 |
-9.549912503000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.010340000002998e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622312620000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.537079999999971e-03 |
PASS |
| Hartree energy |
1.636250095000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.846800000002702e-04 |
PASS |
| Exchange energy |
-1.640882373000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.504950000003731e-03 |
PASS |
| Correlation energy |
-1.854237450000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.439289999999760e-03 |
PASS |
| Kinetic energy |
1.007493312900000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.376336999999239e-02 |
PASS |
| External energy |
-1.045742374100000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.866043000001127e-02 |
PASS |
| Hubbard energy |
1.826943800000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.453999999999957e-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 |
4.163200000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.222000000000002e-03 |
PASS |
| Eigenvalue 16 |
1.418820000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.082000000000003e-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) |
2.895567000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.727000000000150e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895565000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.733000000000100e-03 |
PASS |
| Local Magnetic Moment (O1) |
-1.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
-1.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-1.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.426919000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.440999999999975e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331954600000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.385700000000490e-04 |
PASS |
| Force 1 (x) |
1.408352500000000e-12 |
4.951888860000000e-12 |
1.490000000000000e-11 |
-3.543536360000000e-12 |
PASS |
| Force 1 (y) |
1.405809940000000e-12 |
4.953270400000000e-12 |
1.490000000000000e-11 |
-3.547460460000000e-12 |
PASS |
| Force 1 (z) |
-7.439346840000000e-12 |
1.223305860000000e-11 |
1.130000000000000e-10 |
-1.967240544000000e-11 |
PASS |
| Force 2 (x) |
1.412173010000000e-12 |
4.967916680000000e-12 |
1.490000000000000e-11 |
-3.555743670000000e-12 |
PASS |
| Force 2 (y) |
1.408998230000000e-12 |
4.962863560000000e-12 |
1.490000000000000e-11 |
-3.553865330000000e-12 |
PASS |
| Force 2 (z) |
-7.449789750000001e-12 |
1.223235380000000e-11 |
1.130000000000000e-10 |
-1.968214355000000e-11 |
PASS |
| Force 3 (x) |
-3.457272300000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-4.313252720000000e-04 |
PASS |
| Force 3 (y) |
-3.457272300000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-4.313252720000000e-04 |
PASS |
| Force 3 (z) |
3.457273970000000e-05 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
4.313255037000000e-04 |
PASS |
| Force 4 (x) |
3.457272010000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
4.313252801000000e-04 |
PASS |
| Force 4 (y) |
3.457272010000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
4.313252801000000e-04 |
PASS |
| Force 4 (z) |
-3.457272480000000e-05 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-4.313255408000000e-04 |
PASS |