| 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 |
-9.549911449000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.999799999997776e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622303980000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.545720000000308e-03 |
PASS |
| Hartree energy |
1.636251232000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.960499999995591e-04 |
PASS |
| Exchange energy |
-1.640879650000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.477720000003131e-03 |
PASS |
| Correlation energy |
-1.854242140000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.434599999999842e-03 |
PASS |
| Kinetic energy |
1.007494003900000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.369426999998780e-02 |
PASS |
| External energy |
-1.045743296600000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.856818000000260e-02 |
PASS |
| Hubbard energy |
1.826937700000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.514999999998381e-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 |
4.163800000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.216000000000003e-03 |
PASS |
| Eigenvalue 16 |
1.418750000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.074999999999996e-03 |
PASS |
| Eigenvalue 17 |
1.952620000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.980000000000042e-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) |
2.895551000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.711000000000578e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895537000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.705000000000183e-03 |
PASS |
| Local Magnetic Moment (O1) |
-5.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-5.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
-5.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-5.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427011000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.450199999999990e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331251100000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
3.089200000000458e-04 |
PASS |
| Force 1 (x) |
8.304069140000000e-12 |
1.981285490000000e-11 |
2.620000000000000e-11 |
-1.150878576000000e-11 |
PASS |
| Force 1 (y) |
8.305635139999999e-12 |
1.981604590000000e-11 |
2.620000000000000e-11 |
-1.151041076000000e-11 |
PASS |
| Force 1 (z) |
-3.408545770000000e-11 |
-3.991075180000000e-11 |
1.260000000000000e-10 |
5.825294100000002e-12 |
PASS |
| Force 2 (x) |
8.313509990000001e-12 |
1.981678164000000e-11 |
2.620000000000000e-11 |
-1.150327165000000e-11 |
PASS |
| Force 2 (y) |
8.314110930000000e-12 |
1.981187866000000e-11 |
2.620000000000000e-11 |
-1.149776773000000e-11 |
PASS |
| Force 2 (z) |
-3.408668450000000e-11 |
-3.991394055000000e-11 |
1.260000000000000e-10 |
5.827256050000005e-12 |
PASS |
| Force 3 (x) |
1.528598440000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-2.438927050000000e-04 |
PASS |
| Force 3 (y) |
1.528598440000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-2.438927050000000e-04 |
PASS |
| Force 3 (z) |
-1.528598420000000e-04 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
2.438929220000000e-04 |
PASS |
| Force 4 (x) |
-1.528598610000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
2.438926990000000e-04 |
PASS |
| Force 4 (y) |
-1.528598610000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
2.438926990000000e-04 |
PASS |
| Force 4 (z) |
1.528599100000000e-04 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-2.438929060000000e-04 |
PASS |