| 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 |
-2.657328980200000e+02 |
-2.657328944050000e+02 |
3.980000000000000e-06 |
-3.615000025547488e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.828467902000000e+01 |
6.828467759000000e+01 |
1.900000000000000e-06 |
1.429999997526465e-06 |
PASS |
| Exchange energy |
-3.092393232000000e+01 |
-3.092393200000000e+01 |
1.550000000000000e-06 |
-3.200000016079230e-07 |
PASS |
| Correlation energy |
-2.028813960000000e+00 |
-2.028813970000000e+00 |
1.010000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-2.832310702700000e+02 |
-2.832310665200000e+02 |
5.000000000000000e-06 |
-3.749999962110451e-06 |
PASS |
| Eigenvalues sum |
-3.164110395000000e+01 |
-3.164110138000000e+01 |
2.830000000000000e-06 |
-2.570000003032646e-06 |
PASS |
| Kinetic energy |
1.590474852000000e+02 |
1.590474825450000e+02 |
3.570000000000000e-06 |
2.655000002960151e-06 |
PASS |
| Hubbard energy |
1.301135800000000e-01 |
1.301135500000000e-01 |
5.000000000000000e-08 |
3.000000001196490e-08 |
PASS |
| Total Magnetic Moment |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (Ni1) |
1.810932000000000e+00 |
1.810932000000000e+00 |
9.050000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Local Magnetic Moment (Ni2) |
-1.810932000000000e+00 |
-1.810930000000000e+00 |
9.050000000000000e-05 |
-2.000000000057511e-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 |
-2.586808000000000e+00 |
-2.586808000000000e+00 |
1.290000000000000e-05 |
0.000000000000000e+00 |
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 |
9.308780000000000e-01 |
9.308777000000000e-01 |
4.650000000000000e-06 |
2.999999999531155e-07 |
PASS |
| Occupation Ni2 down 3d5 |
9.511096200000000e-01 |
9.511090600000000e-01 |
8.470000000000000e-07 |
5.600000000383076e-07 |
PASS |
| Force 1 (x) |
-3.033929760000000e-13 |
-1.899806360000000e-12 |
1.760000000000000e-12 |
1.596413384000000e-12 |
PASS |
| Force 1 (y) |
-2.911914190000000e-13 |
-1.896745379500000e-12 |
1.770000000000000e-12 |
1.605553960500000e-12 |
PASS |
| Force 1 (z) |
6.914496090000000e-13 |
1.074745040000000e-11 |
1.110000000000000e-11 |
-1.005600079100000e-11 |
PASS |
| Force 2 (x) |
-2.036537600000000e-13 |
-1.862937180000000e-12 |
1.830000000000000e-12 |
1.659283420000000e-12 |
PASS |
| Force 2 (y) |
-2.750682000000000e-13 |
-1.891697960000000e-12 |
1.780000000000000e-12 |
1.616629760000000e-12 |
PASS |
| Force 2 (z) |
6.861928400000000e-13 |
1.077108340000000e-11 |
1.110000000000000e-11 |
-1.008489056000000e-11 |
PASS |
| Force 3 (x) |
1.737239700000000e-08 |
-5.045465870000000e-08 |
8.340000000000001e-08 |
6.782705570000000e-08 |
PASS |
| Force 3 (y) |
1.737242700000000e-08 |
-5.045467175000000e-08 |
8.340000000000001e-08 |
6.782709875000000e-08 |
PASS |
| Force 3 (z) |
-1.740894540000000e-08 |
4.951968255000000e-08 |
8.340000000000001e-08 |
-6.692862794999999e-08 |
PASS |
| Force 4 (x) |
-1.737189000000000e-08 |
5.041273080000000e-08 |
8.340000000000001e-08 |
-6.778462080000001e-08 |
PASS |
| Force 4 (y) |
-1.737186070000000e-08 |
5.041271820000000e-08 |
8.340000000000001e-08 |
-6.778457889999999e-08 |
PASS |
| Force 4 (z) |
1.740756770000000e-08 |
-4.948133430000000e-08 |
8.340000000000001e-08 |
6.688890200000000e-08 |
PASS |
| Stress (11) |
7.074600154000001e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
-9.235000000828997e-09 |
PASS |
| Stress (22) |
7.074600154000001e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
-9.235000000828997e-09 |
PASS |
| Stress (33) |
7.074600154000001e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
-9.235000000828997e-09 |
PASS |
| Stress (12) |
2.375012156000000e-04 |
2.374969129000000e-04 |
4.730000000000000e-09 |
4.302700000002706e-09 |
PASS |
| Stress (21) |
2.375012156000000e-04 |
2.374969129000000e-04 |
4.730000000000000e-09 |
4.302700000002706e-09 |
PASS |
| Stress (23) |
-2.375012156000000e-04 |
-2.374969129000000e-04 |
4.730000000000000e-09 |
-4.302700000002706e-09 |
PASS |
| Stress (32) |
-2.375012156000000e-04 |
-2.374969129000000e-04 |
4.730000000000000e-09 |
-4.302700000002706e-09 |
PASS |
| Stress (31) |
-2.375012156000000e-04 |
-2.374969129000000e-04 |
4.730000000000000e-09 |
-4.302700000002706e-09 |
PASS |
| Stress (13) |
-2.375012156000000e-04 |
-2.374969129000000e-04 |
4.730000000000000e-09 |
-4.302700000002706e-09 |
PASS |
| Pressure (H/b^3) |
-7.074600150000000e-02 |
-7.074601080000001e-02 |
1.330000000000000e-08 |
9.300000006207121e-09 |
PASS |
| Pressure (GPa) |
-2.081419984890000e+03 |
-2.081420256710000e+03 |
3.910000000000000e-04 |
2.718200003073434e-04 |
PASS |
| Hubbard Stress (11) |
-8.138790361000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
1.361999999545047e-10 |
PASS |
| Hubbard Stress (22) |
-8.138790361000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
1.361999999545047e-10 |
PASS |
| Hubbard Stress (33) |
-8.138790361000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
1.361999999545047e-10 |
PASS |