| 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 |
-9.549911702000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-3.002330000001052e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622315960000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.533740000000286e-03 |
PASS |
| Hartree energy |
1.636249981000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.835399999983167e-04 |
PASS |
| Exchange energy |
-1.640881525000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.496470000001977e-03 |
PASS |
| Correlation energy |
-1.854238670000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.438069999999847e-03 |
PASS |
| Kinetic energy |
1.007493379300000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.375672999999722e-02 |
PASS |
| External energy |
-1.045742471300000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.865071000000285e-02 |
PASS |
| Hubbard energy |
1.826943900000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.452999999997708e-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 |
4.163100000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.223000000000003e-03 |
PASS |
| Eigenvalue 16 |
1.418800000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.080000000000001e-03 |
PASS |
| Eigenvalue 17 |
1.952630000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.990000000000052e-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) |
2.895562000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.722000000000339e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895556000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.724000000000174e-03 |
PASS |
| Local Magnetic Moment (O1) |
-2.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-2.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
-2.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-2.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427181000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.467199999999993e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331407900000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
2.932400000000279e-04 |
PASS |
| Force 1 (x) |
9.693637569999999e-13 |
4.951888860000000e-12 |
1.490000000000000e-11 |
-3.982525103000000e-12 |
PASS |
| Force 1 (y) |
9.701555900000000e-13 |
4.953270400000000e-12 |
1.490000000000000e-11 |
-3.983114810000000e-12 |
PASS |
| Force 1 (z) |
-6.357065210000000e-12 |
1.223305860000000e-11 |
1.130000000000000e-10 |
-1.859012381000000e-11 |
PASS |
| Force 2 (x) |
9.684755079999999e-13 |
4.967916680000000e-12 |
1.490000000000000e-11 |
-3.999441172000001e-12 |
PASS |
| Force 2 (y) |
9.719151320000000e-13 |
4.962863560000000e-12 |
1.490000000000000e-11 |
-3.990948427999999e-12 |
PASS |
| Force 2 (z) |
-6.373821630000000e-12 |
1.223235380000000e-11 |
1.130000000000000e-10 |
-1.860617543000000e-11 |
PASS |
| Force 3 (x) |
9.319344450000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-3.035591045000000e-04 |
PASS |
| Force 3 (y) |
9.319344450000000e-05 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-3.035591045000000e-04 |
PASS |
| Force 3 (z) |
-9.319339520000000e-05 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
3.035593688000000e-04 |
PASS |
| Force 4 (x) |
-9.319344640000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
3.035591136000000e-04 |
PASS |
| Force 4 (y) |
-9.319344640000000e-05 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
3.035591136000000e-04 |
PASS |
| Force 4 (z) |
9.319340790000000e-05 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-3.035594081000000e-04 |
PASS |