| 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 |
-9.549911034000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.995650000002570e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622323600000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.526100000000088e-03 |
PASS |
| Hartree energy |
1.636250422000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.879500000008250e-04 |
PASS |
| Exchange energy |
-1.640880089000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.482110000000432e-03 |
PASS |
| Correlation energy |
-1.854241070000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.435669999999778e-03 |
PASS |
| Kinetic energy |
1.007493701600000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.372449999999503e-02 |
PASS |
| External energy |
-1.045742901300000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.860771000001193e-02 |
PASS |
| Hubbard energy |
1.826945100000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.440999999998473e-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 |
4.164000000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.214000000000001e-03 |
PASS |
| Eigenvalue 16 |
1.418840000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.084000000000005e-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) |
2.895535000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.695000000000562e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895562000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.730000000000125e-03 |
PASS |
| Local Magnetic Moment (O1) |
1.100000000000000e-05 |
0.000000000000000e+00 |
6.900000000000000e-05 |
1.100000000000000e-05 |
PASS |
| Local Magnetic Moment (O2) |
1.100000000000000e-05 |
0.000000000000000e+00 |
6.900000000000000e-05 |
1.100000000000000e-05 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.426930000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.442100000000021e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331932500000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.407800000000515e-04 |
PASS |
| Force 1 (x) |
6.926797610000000e-12 |
4.951888860000000e-12 |
1.490000000000000e-11 |
1.974908750000000e-12 |
PASS |
| Force 1 (y) |
6.928805830000000e-12 |
4.953270400000000e-12 |
1.490000000000000e-11 |
1.975535430000000e-12 |
PASS |
| Force 1 (z) |
-2.301742250000000e-11 |
1.223305860000000e-11 |
1.130000000000000e-10 |
-3.525048110000000e-11 |
PASS |
| Force 2 (x) |
6.930201000000000e-12 |
4.967916680000000e-12 |
1.490000000000000e-11 |
1.962284320000000e-12 |
PASS |
| Force 2 (y) |
6.925446890000000e-12 |
4.962863560000000e-12 |
1.490000000000000e-11 |
1.962583330000000e-12 |
PASS |
| Force 2 (z) |
-2.301186980000000e-11 |
1.223235380000000e-11 |
1.130000000000000e-10 |
-3.524422360000000e-11 |
PASS |
| Force 3 (x) |
3.894463670000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-7.306182000000033e-06 |
PASS |
| Force 3 (y) |
3.894463670000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-7.306182000000033e-06 |
PASS |
| Force 3 (z) |
-3.894465770000000e-04 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
7.306186999999958e-06 |
PASS |
| Force 4 (x) |
-3.894463810000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
7.306178999999990e-06 |
PASS |
| Force 4 (y) |
-3.894463810000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
7.306178999999990e-06 |
PASS |
| Force 4 (z) |
3.894466230000000e-04 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-7.306192999999989e-06 |
PASS |