| 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 |
2.630000000000000e-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 |
7.410000000000000e-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 |
5.500000000000000e-05 |
2.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
2.000000000000000e-06 |
0.000000000000000e+00 |
5.500000000000000e-05 |
2.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427015000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.450599999999988e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331400700000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.939600000000375e-04 |
PASS |
| Force 1 (x) |
4.337008170000000e-12 |
2.140662420000000e-11 |
2.270000000000000e-11 |
-1.706961603000000e-11 |
PASS |
| Force 1 (y) |
4.333938450000000e-12 |
2.140500470000000e-11 |
2.270000000000000e-11 |
-1.707106625000000e-11 |
PASS |
| Force 1 (z) |
-1.725272470000000e-11 |
-4.335487430000000e-11 |
4.780000000000000e-11 |
2.610214960000000e-11 |
PASS |
| Force 2 (x) |
4.337955160000000e-12 |
2.141028330000000e-11 |
2.270000000000000e-11 |
-1.707232814000000e-11 |
PASS |
| Force 2 (y) |
4.342665140000000e-12 |
2.141008800000000e-11 |
2.270000000000000e-11 |
-1.706742286000000e-11 |
PASS |
| Force 2 (z) |
-1.725276500000000e-11 |
-4.351964780000000e-11 |
4.780000000000000e-11 |
2.626688280000000e-11 |
PASS |
| Force 3 (x) |
-8.869716970000000e-05 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
4.511343130000000e-05 |
PASS |
| Force 3 (y) |
-8.869716970000000e-05 |
-1.338106010000000e-04 |
5.940000000000000e-04 |
4.511343130000000e-05 |
PASS |
| Force 3 (z) |
8.869714249999999e-05 |
1.338114620000000e-04 |
5.940000000000000e-04 |
-4.511431950000001e-05 |
PASS |
| Force 4 (x) |
8.869716100000000e-05 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-4.511338650000000e-05 |
PASS |
| Force 4 (y) |
8.869716100000000e-05 |
1.338105475000000e-04 |
5.940000000000000e-04 |
-4.511338650000000e-05 |
PASS |
| Force 4 (z) |
-8.869710800000000e-05 |
-1.338113760000000e-04 |
5.940000000000000e-04 |
4.511426800000003e-05 |
PASS |