| 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 |
-9.549905440000001e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.939710000006812e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622374050000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.475650000000275e-03 |
PASS |
| Hartree energy |
1.636252282000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
2.065499999979181e-04 |
PASS |
| Exchange energy |
-1.640868398000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.365200000001295e-03 |
PASS |
| Correlation energy |
-1.854259660000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.417079999999737e-03 |
PASS |
| Kinetic energy |
1.007495778000000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.351685999999575e-02 |
PASS |
| External energy |
-1.045745689500000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.832889000000648e-02 |
PASS |
| Hubbard energy |
1.826950900000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.382999999998471e-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 |
4.166100000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.193000000000007e-03 |
PASS |
| Eigenvalue 16 |
1.418580000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.058000000000007e-03 |
PASS |
| Eigenvalue 17 |
1.952540000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.900000000000239e-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) |
2.895438000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.598000000000326e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895471000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.639000000000284e-03 |
PASS |
| Local Magnetic Moment (O1) |
1.200000000000000e-05 |
0.000000000000000e+00 |
6.900000000000000e-05 |
1.200000000000000e-05 |
PASS |
| Local Magnetic Moment (O2) |
1.200000000000000e-05 |
0.000000000000000e+00 |
6.900000000000000e-05 |
1.200000000000000e-05 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.430370000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.786099999999990e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.332611100000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
1.729200000000208e-04 |
PASS |
| Force 1 (x) |
1.432876310000000e-11 |
1.981285490000000e-11 |
2.620000000000000e-11 |
-5.484091800000000e-12 |
PASS |
| Force 1 (y) |
1.432790330000000e-11 |
1.981604590000000e-11 |
2.620000000000000e-11 |
-5.488142600000001e-12 |
PASS |
| Force 1 (z) |
-3.292268130000000e-11 |
-3.991075180000000e-11 |
1.260000000000000e-10 |
6.988070500000001e-12 |
PASS |
| Force 2 (x) |
1.432614260000000e-11 |
1.981678164000000e-11 |
2.620000000000000e-11 |
-5.490639040000001e-12 |
PASS |
| Force 2 (y) |
1.432773580000000e-11 |
1.981187866000000e-11 |
2.620000000000000e-11 |
-5.484142860000000e-12 |
PASS |
| Force 2 (z) |
-3.294261410000000e-11 |
-3.991394055000000e-11 |
1.260000000000000e-10 |
6.971326450000004e-12 |
PASS |
| Force 3 (x) |
-2.034459160000000e-03 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-2.431211709000000e-03 |
FAIL |
| Force 3 (y) |
-2.034459160000000e-03 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-2.431211709000000e-03 |
FAIL |
| Force 3 (z) |
2.034458970000000e-03 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
2.431211734000000e-03 |
FAIL |
| Force 4 (x) |
2.034459130000000e-03 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
2.431211690000000e-03 |
FAIL |
| Force 4 (y) |
2.034459130000000e-03 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
2.431211690000000e-03 |
FAIL |
| Force 4 (z) |
-2.034458910000000e-03 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-2.431211726000000e-03 |
FAIL |