| 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 |
-2.657328929800000e+02 |
-2.657328955200000e+02 |
4.340000000000000e-06 |
2.540000025419431e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.828467709000000e+01 |
6.828467759000000e+01 |
1.900000000000000e-06 |
-4.999999987376214e-07 |
PASS |
| Exchange energy |
-3.092393176000000e+01 |
-3.092393200000000e+01 |
1.550000000000000e-06 |
2.399999985414070e-07 |
PASS |
| Correlation energy |
-2.028813960000000e+00 |
-2.028813970000000e+00 |
1.010000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-2.832310647400000e+02 |
-2.832310665200000e+02 |
5.000000000000000e-06 |
1.779999990958459e-06 |
PASS |
| Eigenvalues sum |
-3.164110049000000e+01 |
-3.164110234000000e+01 |
3.300000000000000e-06 |
1.850000000302998e-06 |
PASS |
| Kinetic energy |
1.590474810800000e+02 |
1.590474825450000e+02 |
3.570000000000000e-06 |
-1.464999996869665e-06 |
PASS |
| Hubbard energy |
1.301135300000000e-01 |
1.301135500000000e-01 |
5.000000000000000e-08 |
-1.999999998947288e-08 |
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 |
9.308777499999999e-01 |
9.308777000000000e-01 |
4.650000000000000e-06 |
4.999999991817106e-08 |
PASS |
| Occupation Ni2 down 3d5 |
9.511090500000000e-01 |
9.511090600000000e-01 |
8.470000000000000e-07 |
-9.999999939225290e-09 |
PASS |
| Force 1 (x) |
-2.891038970000000e-12 |
-1.799214150000000e-12 |
1.550000000000000e-12 |
-1.091824820000000e-12 |
PASS |
| Force 1 (y) |
-2.863809600000000e-12 |
-1.807591299500000e-12 |
1.540000000000000e-12 |
-1.056218300500000e-12 |
PASS |
| Force 1 (z) |
1.027592710000000e-11 |
6.679002310000000e-12 |
6.260000000000000e-12 |
3.596924790000001e-12 |
PASS |
| Force 2 (x) |
-2.859113720000000e-12 |
-1.801781010000000e-12 |
1.590000000000000e-12 |
-1.057332710000000e-12 |
PASS |
| Force 2 (y) |
-2.899354850000000e-12 |
-1.786749201000000e-12 |
1.570000000000000e-12 |
-1.112605649000000e-12 |
PASS |
| Force 2 (z) |
1.021599560000000e-11 |
6.645382370000000e-12 |
6.330000000000000e-12 |
3.570613230000000e-12 |
PASS |
| Force 3 (x) |
-2.972829990000000e-08 |
-5.045465870000000e-08 |
8.340000000000001e-08 |
2.072635880000000e-08 |
PASS |
| Force 3 (y) |
-2.972829280000000e-08 |
-5.045467175000000e-08 |
8.340000000000001e-08 |
2.072637895000000e-08 |
PASS |
| Force 3 (z) |
2.821536500000000e-08 |
4.951968255000000e-08 |
8.340000000000001e-08 |
-2.130431755000000e-08 |
PASS |
| Force 4 (x) |
2.973405000000000e-08 |
5.041273080000000e-08 |
8.340000000000001e-08 |
-2.067868080000000e-08 |
PASS |
| Force 4 (y) |
2.973405590000000e-08 |
5.041271820000000e-08 |
8.340000000000001e-08 |
-2.067866230000000e-08 |
PASS |
| Force 4 (z) |
-2.823585700000000e-08 |
-4.948133430000000e-08 |
8.340000000000001e-08 |
2.124547730000000e-08 |
PASS |
| Stress (11) |
7.074601712000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
6.344999997631717e-09 |
PASS |
| Stress (22) |
7.074601712000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
6.344999997631717e-09 |
PASS |
| Stress (33) |
7.074601712000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
6.344999997631717e-09 |
PASS |
| Stress (12) |
2.374951813000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
-3.556099999998995e-09 |
PASS |
| Stress (21) |
2.374951813000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
-3.556099999998995e-09 |
PASS |
| Stress (23) |
-2.374951813000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.556099999998995e-09 |
PASS |
| Stress (32) |
-2.374951813000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.556099999998995e-09 |
PASS |
| Stress (31) |
-2.374951813000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.556099999998995e-09 |
PASS |
| Stress (13) |
-2.374951813000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.556099999998995e-09 |
PASS |
| Pressure (H/b^3) |
-7.074601710000000e-02 |
-7.074601080000001e-02 |
1.330000000000000e-08 |
-6.299999993908401e-09 |
PASS |
| Pressure (GPa) |
-2.081420443420000e+03 |
-2.081420256710000e+03 |
3.910000000000000e-04 |
-1.867099999799393e-04 |
PASS |
| Hubbard Stress (11) |
-8.138793000000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-1.276999999884690e-10 |
PASS |
| Hubbard Stress (22) |
-8.138793000000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-1.276999999884690e-10 |
PASS |
| Hubbard Stress (33) |
-8.138793000000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-1.276999999884690e-10 |
PASS |