| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total k-points |
8.000000000000000e+00 |
8.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.657328986400000e+02 |
-2.657328955200000e+02 |
4.340000000000000e-06 |
-3.119999973932863e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.828467744000000e+01 |
6.828467759000000e+01 |
1.900000000000000e-06 |
-1.500000053056283e-07 |
PASS |
| Exchange energy |
-3.092393190000000e+01 |
-3.092393200000000e+01 |
1.550000000000000e-06 |
9.999999761589606e-08 |
PASS |
| Correlation energy |
-2.028813950000000e+00 |
-2.028813970000000e+00 |
1.010000000000000e-07 |
1.999999987845058e-08 |
PASS |
| External energy |
-2.832310682500000e+02 |
-2.832310665200000e+02 |
5.000000000000000e-06 |
-1.730000008137722e-06 |
PASS |
| Eigenvalues sum |
-3.164110592000000e+01 |
-3.164110234000000e+01 |
3.300000000000000e-06 |
-3.580000001335293e-06 |
FAIL |
| Kinetic energy |
1.590474843000000e+02 |
1.590474825450000e+02 |
3.570000000000000e-06 |
1.754999999548090e-06 |
PASS |
| Hubbard energy |
1.301136700000000e-01 |
1.301135500000000e-01 |
5.000000000000000e-08 |
1.199999999923484e-07 |
FAIL |
| Total Magnetic Moment |
0.000000000000000e+00 |
-1.000000000000000e-06 |
1.100000000000000e-06 |
1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
1.810932000000000e+00 |
1.810932000000000e+00 |
9.050000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.810931000000000e+00 |
-1.810930000000000e+00 |
9.050000000000000e-05 |
-1.000000000139778e-06 |
PASS |
| Local Magnetic Moment (O1) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
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 |
-2.586807000000000e+00 |
-2.586808000000000e+00 |
1.290000000000000e-05 |
1.000000000139778e-06 |
PASS |
| Eigenvalue 8 |
-2.498924000000000e+00 |
-2.498924000000000e+00 |
1.250000000000000e-05 |
-4.440892098500626e-16 |
PASS |
| Eigenvalue 16 |
-5.335190000000000e-01 |
-5.335190000000000e-01 |
2.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 17 |
-1.869320000000000e-01 |
-1.869320000000000e-01 |
9.350000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Occupation Ni2 down 3d4 |
9.308780700000000e-01 |
9.308777000000000e-01 |
4.650000000000000e-06 |
3.699999999717818e-07 |
PASS |
| Occupation Ni2 down 3d5 |
9.511098100000001e-01 |
9.511090600000000e-01 |
8.470000000000000e-07 |
7.500000001048335e-07 |
PASS |
| Force 1 (x) |
5.415314600000000e-13 |
-1.799214150000000e-12 |
1.550000000000000e-12 |
2.340745610000000e-12 |
FAIL |
| Force 1 (y) |
5.298007680000000e-13 |
-1.807591299500000e-12 |
1.540000000000000e-12 |
2.337392067500000e-12 |
FAIL |
| Force 1 (z) |
-2.841226850000000e-12 |
6.679002310000000e-12 |
6.260000000000000e-12 |
-9.520229159999999e-12 |
FAIL |
| Force 2 (x) |
5.117990070000000e-13 |
-1.801781010000000e-12 |
1.590000000000000e-12 |
2.313580017000000e-12 |
FAIL |
| Force 2 (y) |
5.201629880000000e-13 |
-1.786749201000000e-12 |
1.570000000000000e-12 |
2.306912189000000e-12 |
FAIL |
| Force 2 (z) |
-2.778662050000000e-12 |
6.645382370000000e-12 |
6.330000000000000e-12 |
-9.424044419999999e-12 |
FAIL |
| Force 3 (x) |
-6.465797140000000e-08 |
-5.045465870000000e-08 |
8.340000000000001e-08 |
-1.420331270000000e-08 |
PASS |
| Force 3 (y) |
-6.465797090000000e-08 |
-5.045467175000000e-08 |
8.340000000000001e-08 |
-1.420329915000000e-08 |
PASS |
| Force 3 (z) |
6.444751270000000e-08 |
4.951968255000000e-08 |
8.340000000000001e-08 |
1.492783015000000e-08 |
PASS |
| Force 4 (x) |
6.465691810000000e-08 |
5.041273080000000e-08 |
8.340000000000001e-08 |
1.424418729999999e-08 |
PASS |
| Force 4 (y) |
6.465692090000000e-08 |
5.041271820000000e-08 |
8.340000000000001e-08 |
1.424420270000001e-08 |
PASS |
| Force 4 (z) |
-6.444189290000000e-08 |
-4.948133430000000e-08 |
8.340000000000001e-08 |
-1.496055860000001e-08 |
PASS |
| Stress (11) |
7.074601897000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
8.194999998045738e-09 |
PASS |
| Stress (22) |
7.074601897000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
8.194999998045738e-09 |
PASS |
| Stress (33) |
7.074601897000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
8.194999998045738e-09 |
PASS |
| Stress (12) |
2.374747768000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
-2.396059999999864e-08 |
FAIL |
| Stress (21) |
2.374747768000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
-2.396059999999864e-08 |
FAIL |
| Stress (23) |
-2.374747768000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
2.396059999999864e-08 |
FAIL |
| Stress (32) |
-2.374747768000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
2.396059999999864e-08 |
FAIL |
| Stress (31) |
-2.374747768000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
2.396059999999864e-08 |
FAIL |
| Stress (13) |
-2.374747768000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
2.396059999999864e-08 |
FAIL |
| Pressure (H/b^3) |
-7.074601899999999e-02 |
-7.074601080000001e-02 |
1.330000000000000e-08 |
-8.199999984581652e-09 |
PASS |
| Pressure (GPa) |
-2.081420497740000e+03 |
-2.081420256710000e+03 |
3.910000000000000e-04 |
-2.410299998700793e-04 |
PASS |
| Hubbard Stress (11) |
-8.138791469000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
2.540000002861087e-11 |
PASS |
| Hubbard Stress (22) |
-8.138791469000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
2.540000002861087e-11 |
PASS |
| Hubbard Stress (33) |
-8.138791469000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
2.540000002861087e-11 |
PASS |