| 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 |
-9.549910065000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.985960000003729e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622323340000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.526360000000285e-03 |
PASS |
| Hartree energy |
1.636250276000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.864900000008163e-04 |
PASS |
| Exchange energy |
-1.640878818000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.469400000000405e-03 |
PASS |
| Correlation energy |
-1.854242930000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.433809999999758e-03 |
PASS |
| Kinetic energy |
1.007493811600000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.371349999999438e-02 |
PASS |
| External energy |
-1.045743064200000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.859142000000702e-02 |
PASS |
| Hubbard energy |
1.826944400000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.447999999997564e-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 |
4.163800000000000e-02 |
4.385400000000000e-02 |
2.450000000000000e-03 |
-2.216000000000003e-03 |
PASS |
| Eigenvalue 16 |
1.418750000000000e-01 |
1.368000000000000e-01 |
5.590000000000000e-03 |
5.074999999999996e-03 |
PASS |
| Eigenvalue 17 |
1.952610000000000e-01 |
1.945640000000000e-01 |
7.690000000000000e-04 |
6.970000000000032e-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) |
2.895545000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.705000000000183e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895534000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.702000000000208e-03 |
PASS |
| Local Magnetic Moment (O1) |
-5.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-5.000000000000000e-06 |
PASS |
| Local Magnetic Moment (O2) |
-5.000000000000000e-06 |
0.000000000000000e+00 |
6.900000000000000e-05 |
-5.000000000000000e-06 |
PASS |
| Occupation Ni2 up-down 3d4 |
-3.427502000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.499300000000028e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331223900000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
3.116400000000019e-04 |
PASS |
| Force 1 (x) |
6.396711100000000e-12 |
4.951888860000000e-12 |
1.490000000000000e-11 |
1.444822240000000e-12 |
PASS |
| Force 1 (y) |
6.389588350000000e-12 |
4.953270400000000e-12 |
1.490000000000000e-11 |
1.436317950000000e-12 |
PASS |
| Force 1 (z) |
-3.881896310000000e-11 |
1.223305860000000e-11 |
1.130000000000000e-10 |
-5.105202170000000e-11 |
PASS |
| Force 2 (x) |
6.392180210000000e-12 |
4.967916680000000e-12 |
1.490000000000000e-11 |
1.424263530000000e-12 |
PASS |
| Force 2 (y) |
6.391704770000000e-12 |
4.962863560000000e-12 |
1.490000000000000e-11 |
1.428841210000000e-12 |
PASS |
| Force 2 (z) |
-3.883148330000000e-11 |
1.223235380000000e-11 |
1.130000000000000e-10 |
-5.106383710000000e-11 |
PASS |
| Force 3 (x) |
1.121971120000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-2.845554370000000e-04 |
PASS |
| Force 3 (y) |
1.121971120000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-2.845554370000000e-04 |
PASS |
| Force 3 (z) |
-1.121970460000000e-04 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
2.845557180000000e-04 |
PASS |
| Force 4 (x) |
-1.121971250000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
2.845554350000000e-04 |
PASS |
| Force 4 (y) |
-1.121971250000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
2.845554350000000e-04 |
PASS |
| Force 4 (z) |
1.121971240000000e-04 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-2.845556920000000e-04 |
PASS |