| 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 |
-9.549912016000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.005470000005062e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622316780000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.532920000000384e-03 |
PASS |
| Hartree energy |
1.636250055000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.842799999991485e-04 |
PASS |
| Exchange energy |
-1.640882218000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.503400000003381e-03 |
PASS |
| Correlation energy |
-1.854237670000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.439069999999765e-03 |
PASS |
| Kinetic energy |
1.007493320700000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.376258999999891e-02 |
PASS |
| External energy |
-1.045742384900000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.865935000000718e-02 |
PASS |
| Hubbard energy |
1.826944600000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.445999999998617e-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 |
1.418810000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.081000000000002e-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) |
2.895564000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.724000000000174e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895564000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.731999999999960e-03 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
6.900000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
6.900000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427073000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.456399999999988e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331971900000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.368400000000159e-04 |
PASS |
| Force 1 (x) |
2.972470860000000e-12 |
4.951888860000000e-12 |
1.490000000000000e-11 |
-1.979418000000000e-12 |
PASS |
| Force 1 (y) |
2.973206850000000e-12 |
4.953270400000000e-12 |
1.490000000000000e-11 |
-1.980063550000000e-12 |
PASS |
| Force 1 (z) |
-1.666301500000000e-11 |
1.223305860000000e-11 |
1.130000000000000e-10 |
-2.889607360000000e-11 |
PASS |
| Force 2 (x) |
2.974803100000000e-12 |
4.967916680000000e-12 |
1.490000000000000e-11 |
-1.993113580000000e-12 |
PASS |
| Force 2 (y) |
2.971133300000000e-12 |
4.962863560000000e-12 |
1.490000000000000e-11 |
-1.991730260000000e-12 |
PASS |
| Force 2 (z) |
-1.668476900000000e-11 |
1.223235380000000e-11 |
1.130000000000000e-10 |
-2.891712280000000e-11 |
PASS |
| Force 3 (x) |
-7.425115630000000e-07 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-3.974950605630000e-04 |
PASS |
| Force 3 (y) |
-7.425115640000000e-07 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-3.974950605640000e-04 |
PASS |
| Force 3 (z) |
7.425258670000000e-07 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
3.974952898670000e-04 |
PASS |
| Force 4 (x) |
7.425056160000000e-07 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
3.974950656160000e-04 |
PASS |
| Force 4 (y) |
7.425056190000000e-07 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
3.974950656190000e-04 |
PASS |
| Force 4 (z) |
-7.424925190000000e-07 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-3.974953085190000e-04 |
PASS |