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 |
-9.549911065000001e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.995960000006903e-03 |
PASS |
Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
Eigenvalues sum |
3.622319010000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.530690000000170e-03 |
PASS |
Hartree energy |
1.636250248000000e+01 |
1.636231627000000e+01 |
2.100000000000000e-04 |
1.862099999989653e-04 |
PASS |
Exchange energy |
-1.640880304000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.484260000000688e-03 |
PASS |
Correlation energy |
-1.854240650000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.436089999999890e-03 |
PASS |
Kinetic energy |
1.007493613700000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.373328999999046e-02 |
PASS |
External energy |
-1.045742790400000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.861880000001293e-02 |
PASS |
Hubbard energy |
1.826944300000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.448999999999813e-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 |
4.163400000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.220000000000007e-03 |
PASS |
Eigenvalue 16 |
1.418770000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.076999999999998e-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) |
2.895548000000000e+00 |
2.888840000000000e+00 |
7.400000000000000e-03 |
6.708000000000158e-03 |
PASS |
Local Magnetic Moment (Ni2) |
-2.895554000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.722000000000339e-03 |
PASS |
Local Magnetic Moment (O1) |
2.000000000000000e-06 |
0.000000000000000e+00 |
1.500000000000000e-05 |
2.000000000000000e-06 |
PASS |
Local Magnetic Moment (O2) |
2.000000000000000e-06 |
0.000000000000000e+00 |
1.500000000000000e-05 |
2.000000000000000e-06 |
PASS |
Occupation Ni2 up-down 3d4 |
-3.427015000000000e-02 |
-3.352509000000000e-02 |
8.319999999999999e-04 |
-7.450599999999988e-04 |
PASS |
Occupation Ni2 up-down 3d5 |
-4.331400700000000e-01 |
-4.334340300000000e-01 |
3.520000000000000e-04 |
2.939600000000375e-04 |
PASS |
Force 1 (x) |
4.337008170000000e-12 |
8.920162149999998e-12 |
7.220000000000000e-12 |
-4.583153979999998e-12 |
PASS |
Force 1 (y) |
4.333938450000000e-12 |
8.925505770000000e-12 |
7.220000000000000e-12 |
-4.591567320000000e-12 |
PASS |
Force 1 (z) |
-1.725272470000000e-11 |
-6.529106700000000e-12 |
2.990000000000000e-11 |
-1.072361800000000e-11 |
PASS |
Force 2 (x) |
4.337955160000000e-12 |
8.929725245000000e-12 |
7.230000000000000e-12 |
-4.591770085000000e-12 |
PASS |
Force 2 (y) |
4.342665140000000e-12 |
8.925818260000000e-12 |
7.220000000000000e-12 |
-4.583153120000000e-12 |
PASS |
Force 2 (z) |
-1.725276500000000e-11 |
-6.532940350000000e-12 |
2.990000000000000e-11 |
-1.071982465000000e-11 |
PASS |
Force 3 (x) |
-8.869716970000000e-05 |
-1.037899190000000e-04 |
2.400000000000000e-04 |
1.509274929999999e-05 |
PASS |
Force 3 (y) |
-8.869716970000000e-05 |
-1.037899190000000e-04 |
2.400000000000000e-04 |
1.509274929999999e-05 |
PASS |
Force 3 (z) |
8.869714249999999e-05 |
1.037898910000000e-04 |
2.400000000000000e-04 |
-1.509274850000000e-05 |
PASS |
Force 4 (x) |
8.869716100000000e-05 |
1.037899120000000e-04 |
2.400000000000000e-04 |
-1.509275100000000e-05 |
PASS |
Force 4 (y) |
8.869716100000000e-05 |
1.037899120000000e-04 |
2.400000000000000e-04 |
-1.509275100000000e-05 |
PASS |
Force 4 (z) |
-8.869710800000000e-05 |
-1.037898650000000e-04 |
2.400000000000000e-04 |
1.509275699999999e-05 |
PASS |