| 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 |
-9.549910018000000e+01 |
-9.549611469000000e+01 |
3.320000000000000e-03 |
-2.985490000000368e-03 |
PASS |
| Ion-ion energy |
-8.995635274999999e+01 |
-8.995635274999999e+01 |
9.000000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
3.622323390000000e+00 |
3.626849700000000e+00 |
5.000000000000000e-03 |
-4.526310000000144e-03 |
PASS |
| Hartree energy |
1.636250347000000e+01 |
1.636231627000000e+01 |
2.630000000000000e-04 |
1.871999999991658e-04 |
PASS |
| Exchange energy |
-1.640878626000000e+01 |
-1.639931878000000e+01 |
1.050000000000000e-02 |
-9.467480000001416e-03 |
PASS |
| Correlation energy |
-1.854243250000000e+00 |
-1.855676740000000e+00 |
1.580000000000000e-03 |
1.433489999999926e-03 |
PASS |
| Kinetic energy |
1.007493865800000e+02 |
1.007630946600000e+02 |
1.510000000000000e-02 |
-1.370807999998647e-02 |
PASS |
| External energy |
-1.045743133500000e+02 |
-1.045928978400000e+02 |
2.050000000000000e-02 |
1.858449000000917e-02 |
PASS |
| Hubbard energy |
1.826944100000000e-01 |
1.827289200000000e-01 |
3.830000000000000e-05 |
-3.450999999998761e-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) |
2.895543000000000e+00 |
2.888840000000000e+00 |
7.410000000000000e-03 |
6.703000000000348e-03 |
PASS |
| Local Magnetic Moment (Ni2) |
-2.895533000000000e+00 |
-2.888832000000000e+00 |
7.410000000000000e-03 |
-6.701000000000068e-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 |
-3.427565000000000e-02 |
-3.352509000000000e-02 |
9.250000000000000e-04 |
-7.505599999999973e-04 |
PASS |
| Occupation Ni2 up-down 3d5 |
-4.331212100000000e-01 |
-4.334340300000000e-01 |
4.250000000000000e-04 |
3.128200000000469e-04 |
PASS |
| Force 1 (x) |
5.924660340000000e-12 |
4.951888860000000e-12 |
1.490000000000000e-11 |
9.727714799999996e-13 |
PASS |
| Force 1 (y) |
5.926523670000000e-12 |
4.953270400000000e-12 |
1.490000000000000e-11 |
9.732532700000001e-13 |
PASS |
| Force 1 (z) |
-4.154120470000000e-11 |
1.223305860000000e-11 |
1.130000000000000e-10 |
-5.377426330000000e-11 |
PASS |
| Force 2 (x) |
5.926462600000000e-12 |
4.967916680000000e-12 |
1.490000000000000e-11 |
9.585459200000000e-13 |
PASS |
| Force 2 (y) |
5.927044870000000e-12 |
4.962863560000000e-12 |
1.490000000000000e-11 |
9.641813100000005e-13 |
PASS |
| Force 2 (z) |
-4.153056170000000e-11 |
1.223235380000000e-11 |
1.130000000000000e-10 |
-5.376291550000000e-11 |
PASS |
| Force 3 (x) |
1.148693440000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-2.818832050000000e-04 |
PASS |
| Force 3 (y) |
1.148693440000000e-04 |
3.967525490000000e-04 |
5.530000000000000e-04 |
-2.818832050000000e-04 |
PASS |
| Force 3 (z) |
-1.148692900000000e-04 |
-3.967527640000000e-04 |
5.530000000000000e-04 |
2.818834740000000e-04 |
PASS |
| Force 4 (x) |
-1.148693550000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
2.818832050000000e-04 |
PASS |
| Force 4 (y) |
-1.148693550000000e-04 |
-3.967525600000000e-04 |
5.530000000000000e-04 |
2.818832050000000e-04 |
PASS |
| Force 4 (z) |
1.148693730000000e-04 |
3.967528160000000e-04 |
5.530000000000000e-04 |
-2.818834430000000e-04 |
PASS |