| 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 |
-9.549912302000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.008330000000115e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622313970000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.535730000000182e-03 |
PASS |
| Hartree energy |
1.636250043000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.841599999998778e-04 |
PASS |
| Exchange energy |
-1.640882223000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.503450000000413e-03 |
PASS |
| Correlation energy |
-1.854237650000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.439089999999865e-03 |
PASS |
| Kinetic energy |
1.007493317900000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.376286999999365e-02 |
PASS |
| External energy |
-1.045742382300000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.865961000000027e-02 |
PASS |
| Hubbard energy |
1.826944100000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.450999999998761e-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) |
2.895566000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.726000000000454e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895564000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.731999999999960e-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 |
-3.426952000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.444299999999973e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331974300000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.366000000000312e-04 |
PASS |
| Force 1 (x) |
1.563933840000000e-12 |
4.951888860000000e-12 |
1.490000000000000e-11 |
-3.387955020000000e-12 |
PASS |
| Force 1 (y) |
1.565909540000000e-12 |
4.953270400000000e-12 |
1.490000000000000e-11 |
-3.387360860000000e-12 |
PASS |
| Force 1 (z) |
-1.216909600000000e-11 |
1.223305860000000e-11 |
1.130000000000000e-10 |
-2.440215460000000e-11 |
PASS |
| Force 2 (x) |
1.564001470000000e-12 |
4.967916680000000e-12 |
1.490000000000000e-11 |
-3.403915210000000e-12 |
PASS |
| Force 2 (y) |
1.568199950000000e-12 |
4.962863560000000e-12 |
1.490000000000000e-11 |
-3.394663610000000e-12 |
PASS |
| Force 2 (z) |
-1.215977220000000e-11 |
1.223235380000000e-11 |
1.130000000000000e-10 |
-2.439212600000000e-11 |
PASS |
| Force 3 (x) |
-3.741389570000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-4.341664447000000e-04 |
PASS |
| Force 3 (y) |
-3.741389570000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-4.341664447000000e-04 |
PASS |
| Force 3 (z) |
3.741391610000000e-05 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
4.341666801000000e-04 |
PASS |
| Force 4 (x) |
3.741389260000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
4.341664526000000e-04 |
PASS |
| Force 4 (y) |
3.741389260000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
4.341664526000000e-04 |
PASS |
| Force 4 (z) |
-3.741389170000000e-05 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-4.341667077000000e-04 |
PASS |