| 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 |
-2.657328925800000e+02 |
-2.657328955200000e+02 |
4.340000000000000e-06 |
2.940000001672161e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.828467698999999e+01 |
6.828467759000000e+01 |
1.900000000000000e-06 |
-6.000000070116585e-07 |
PASS |
| Exchange energy |
-3.092393166000000e+01 |
-3.092393200000000e+01 |
1.550000000000000e-06 |
3.399999961573030e-07 |
PASS |
| Correlation energy |
-2.028813960000000e+00 |
-2.028813970000000e+00 |
1.010000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-2.832310642000000e+02 |
-2.832310665200000e+02 |
5.000000000000000e-06 |
2.320000021427404e-06 |
PASS |
| Eigenvalues sum |
-3.164110010000000e+01 |
-3.164110234000000e+01 |
3.300000000000000e-06 |
2.240000000597320e-06 |
PASS |
| Kinetic energy |
1.590474805500000e+02 |
1.590474825450000e+02 |
3.570000000000000e-06 |
-1.995000019405779e-06 |
PASS |
| Hubbard energy |
1.301135400000000e-01 |
1.301135500000000e-01 |
5.000000000000000e-08 |
-9.999999994736442e-09 |
PASS |
| Total Magnetic Moment |
0.000000000000000e+00 |
-1.000000000000000e-06 |
1.100000000000000e-06 |
1.000000000000000e-06 |
PASS |
| Local Magnetic Moment (Ni1) |
1.810929000000000e+00 |
1.810932000000000e+00 |
9.050000000000000e-06 |
-3.000000000197289e-06 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.810929000000000e+00 |
-1.810930000000000e+00 |
9.050000000000000e-05 |
9.999999999177334e-07 |
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 |
9.308776200000000e-01 |
9.308777000000000e-01 |
4.650000000000000e-06 |
-8.000000006891383e-08 |
PASS |
| Occupation Ni2 down 3d5 |
9.511087600000000e-01 |
9.511090600000000e-01 |
8.470000000000000e-07 |
-2.999999999531155e-07 |
PASS |
| Force 1 (x) |
-3.064853440000000e-12 |
-1.799214150000000e-12 |
1.550000000000000e-12 |
-1.265639290000000e-12 |
PASS |
| Force 1 (y) |
-3.056189820000000e-12 |
-1.807591299500000e-12 |
1.540000000000000e-12 |
-1.248598520500000e-12 |
PASS |
| Force 1 (z) |
7.737833900000001e-12 |
6.679002310000000e-12 |
6.260000000000000e-12 |
1.058831590000001e-12 |
PASS |
| Force 2 (x) |
-3.012245330000000e-12 |
-1.801781010000000e-12 |
1.590000000000000e-12 |
-1.210464320000000e-12 |
PASS |
| Force 2 (y) |
-3.028155500000000e-12 |
-1.786749201000000e-12 |
1.570000000000000e-12 |
-1.241406299000000e-12 |
PASS |
| Force 2 (z) |
7.685650520000001e-12 |
6.645382370000000e-12 |
6.330000000000000e-12 |
1.040268150000001e-12 |
PASS |
| Force 3 (x) |
-1.018189710000000e-08 |
-5.045465870000000e-08 |
8.340000000000001e-08 |
4.027276160000000e-08 |
PASS |
| Force 3 (y) |
-1.018189240000000e-08 |
-5.045467175000000e-08 |
8.340000000000001e-08 |
4.027277934999999e-08 |
PASS |
| Force 3 (z) |
8.481765599999999e-09 |
4.951968255000000e-08 |
8.340000000000001e-08 |
-4.103791695000000e-08 |
PASS |
| Force 4 (x) |
1.018797420000000e-08 |
5.041273080000000e-08 |
8.340000000000001e-08 |
-4.022475660000000e-08 |
PASS |
| Force 4 (y) |
1.018797670000000e-08 |
5.041271820000000e-08 |
8.340000000000001e-08 |
-4.022474149999999e-08 |
PASS |
| Force 4 (z) |
-8.497189079999999e-09 |
-4.948133430000000e-08 |
8.340000000000001e-08 |
4.098414522000000e-08 |
PASS |
| Stress (11) |
7.074602197000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
1.119499999646667e-08 |
PASS |
| Stress (22) |
7.074602197000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
1.119499999646667e-08 |
PASS |
| Stress (33) |
7.074602197000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
1.119499999646667e-08 |
PASS |
| Stress (12) |
2.374949567000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
-3.780700000001426e-09 |
PASS |
| Stress (21) |
2.374949567000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
-3.780700000001426e-09 |
PASS |
| Stress (23) |
-2.374949567000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.780700000001426e-09 |
PASS |
| Stress (32) |
-2.374949567000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.780700000001426e-09 |
PASS |
| Stress (31) |
-2.374949567000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.780700000001426e-09 |
PASS |
| Stress (13) |
-2.374949567000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.780700000001426e-09 |
PASS |
| Pressure (H/b^3) |
-7.074602200000001e-02 |
-7.074601080000001e-02 |
1.330000000000000e-08 |
-1.119999999688037e-08 |
PASS |
| Pressure (GPa) |
-2.081420585980000e+03 |
-2.081420256710000e+03 |
3.910000000000000e-04 |
-3.292699998382886e-04 |
PASS |
| Hubbard Stress (11) |
-8.138793436000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-1.713000000094084e-10 |
PASS |
| Hubbard Stress (22) |
-8.138793436000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-1.713000000094084e-10 |
PASS |
| Hubbard Stress (33) |
-8.138793436000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-1.713000000094084e-10 |
PASS |