| 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 |
-9.549912958000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.014890000002879e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622315210000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.534490000000169e-03 |
PASS |
| Hartree energy |
1.636250613000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.898599999989870e-04 |
PASS |
| Exchange energy |
-1.640881799000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.499210000001312e-03 |
PASS |
| Correlation energy |
-1.854238530000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.438209999999884e-03 |
PASS |
| Kinetic energy |
1.007493512400000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.374341999999729e-02 |
PASS |
| External energy |
-1.045742644700000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.863337000000342e-02 |
PASS |
| Hubbard energy |
1.826944600000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.445999999998617e-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 |
4.163500000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.219000000000006e-03 |
PASS |
| Eigenvalue 16 |
1.418830000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.083000000000004e-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) |
2.895559000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.719000000000364e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895562000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.730000000000125e-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 |
-3.427250000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.474099999999970e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.332020000000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.320300000000497e-04 |
PASS |
| Force 1 (x) |
4.093264110000000e-12 |
1.981285490000000e-11 |
2.620000000000000e-11 |
-1.571959079000000e-11 |
PASS |
| Force 1 (y) |
4.091593420000000e-12 |
1.981604590000000e-11 |
2.620000000000000e-11 |
-1.572445248000000e-11 |
PASS |
| Force 1 (z) |
5.094652220000000e-11 |
-3.991075180000000e-11 |
1.260000000000000e-10 |
9.085727400000000e-11 |
PASS |
| Force 2 (x) |
4.091975930000000e-12 |
1.981678164000000e-11 |
2.620000000000000e-11 |
-1.572480571000000e-11 |
PASS |
| Force 2 (y) |
4.088215190000000e-12 |
1.981187866000000e-11 |
2.620000000000000e-11 |
-1.572366347000000e-11 |
PASS |
| Force 2 (z) |
5.095220210000000e-11 |
-3.991394055000000e-11 |
1.260000000000000e-10 |
9.086614265000000e-11 |
PASS |
| Force 3 (x) |
4.425051330000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-3.525020357000000e-04 |
PASS |
| Force 3 (y) |
4.425051330000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-3.525020357000000e-04 |
PASS |
| Force 3 (z) |
-4.425066430000000e-05 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
3.525020997000000e-04 |
PASS |
| Force 4 (x) |
-4.425052150000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
3.525020385000000e-04 |
PASS |
| Force 4 (y) |
-4.425052150000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
3.525020385000000e-04 |
PASS |
| Force 4 (z) |
4.425056240000000e-05 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-3.525022536000000e-04 |
PASS |