| 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 |
-9.549911350000001e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.998810000008234e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622319800000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.529900000000087e-03 |
PASS |
| Hartree energy |
1.636250268000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.864099999977498e-04 |
PASS |
| Exchange energy |
-1.640878871000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.469930000001625e-03 |
PASS |
| Correlation energy |
-1.854242900000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.433839999999797e-03 |
PASS |
| Kinetic energy |
1.007493821400000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.371251999999856e-02 |
PASS |
| External energy |
-1.045743072100000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.859063000000560e-02 |
PASS |
| Hubbard energy |
1.826942400000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.467999999998139e-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 |
-3.201230000000000e-01 |
-3.204360000000000e-01 |
3.470000000000000e-04 |
3.130000000000077e-04 |
PASS |
| Eigenvalue 8 |
4.163900000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.215000000000002e-03 |
PASS |
| Eigenvalue 16 |
1.418700000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.069999999999991e-03 |
PASS |
| Eigenvalue 17 |
1.952610000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.970000000000032e-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) |
2.895545000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.705000000000183e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895543000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.711000000000134e-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 |
-3.426950000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.444100000000009e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.332174200000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.166100000000060e-04 |
PASS |
| Force 1 (x) |
1.847888400000000e-11 |
4.951888860000000e-12 |
1.490000000000000e-11 |
1.352699514000000e-11 |
PASS |
| Force 1 (y) |
1.848145570000000e-11 |
4.953270400000000e-12 |
1.490000000000000e-11 |
1.352818530000000e-11 |
PASS |
| Force 1 (z) |
-9.046751630000000e-11 |
1.223305860000000e-11 |
1.130000000000000e-10 |
-1.027005749000000e-10 |
PASS |
| Force 2 (x) |
1.848154560000000e-11 |
4.967916680000000e-12 |
1.490000000000000e-11 |
1.351362892000000e-11 |
PASS |
| Force 2 (y) |
1.848441910000000e-11 |
4.962863560000000e-12 |
1.490000000000000e-11 |
1.352155554000000e-11 |
PASS |
| Force 2 (z) |
-9.046178590000000e-11 |
1.223235380000000e-11 |
1.130000000000000e-10 |
-1.026941397000000e-10 |
PASS |
| Force 3 (x) |
-2.377279610000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-4.205253451000001e-04 |
PASS |
| Force 3 (y) |
-2.377279610000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-4.205253451000001e-04 |
PASS |
| Force 3 (z) |
2.377287810000000e-05 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
4.205256421000000e-04 |
PASS |
| Force 4 (x) |
2.377275910000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
4.205253191000000e-04 |
PASS |
| Force 4 (y) |
2.377275910000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
4.205253191000000e-04 |
PASS |
| Force 4 (z) |
-2.377269710000000e-05 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-4.205255131000000e-04 |
PASS |