| 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 |
-2.657328928100000e+02 |
-2.657328944050000e+02 |
3.980000000000000e-06 |
1.594999957887921e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.828467759000000e+01 |
6.828467759000000e+01 |
1.900000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-3.092393173000000e+01 |
-3.092393200000000e+01 |
1.550000000000000e-06 |
2.699999974709044e-07 |
PASS |
| Correlation energy |
-2.028813960000000e+00 |
-2.028813970000000e+00 |
1.010000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-2.832310652400000e+02 |
-2.832310665200000e+02 |
5.000000000000000e-06 |
1.279999992220837e-06 |
PASS |
| Eigenvalues sum |
-3.164109986000000e+01 |
-3.164110138000000e+01 |
2.830000000000000e-06 |
1.519999997867671e-06 |
PASS |
| Kinetic energy |
1.590474810700000e+02 |
1.590474825450000e+02 |
3.570000000000000e-06 |
-1.475000004802496e-06 |
PASS |
| Hubbard energy |
1.301135300000000e-01 |
1.301135500000000e-01 |
5.000000000000000e-08 |
-1.999999998947288e-08 |
PASS |
| Total Magnetic Moment |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-07 |
0.000000000000000e+00 |
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 |
9.308777200000000e-01 |
9.308777000000000e-01 |
4.650000000000000e-06 |
1.999999998947288e-08 |
PASS |
| Occupation Ni2 down 3d5 |
9.511088300000000e-01 |
9.511090600000000e-01 |
8.470000000000000e-07 |
-2.299999999344493e-07 |
PASS |
| Force 1 (x) |
-2.791642160000000e-12 |
-1.899806360000000e-12 |
1.760000000000000e-12 |
-8.918358000000000e-13 |
PASS |
| Force 1 (y) |
-2.804247750000000e-12 |
-1.896745379500000e-12 |
1.770000000000000e-12 |
-9.075023704999998e-13 |
PASS |
| Force 1 (z) |
6.806692680000000e-12 |
1.074745040000000e-11 |
1.110000000000000e-11 |
-3.940757720000000e-12 |
PASS |
| Force 2 (x) |
-2.781757250000000e-12 |
-1.862937180000000e-12 |
1.830000000000000e-12 |
-9.188200700000001e-13 |
PASS |
| Force 2 (y) |
-2.752619270000000e-12 |
-1.891697960000000e-12 |
1.780000000000000e-12 |
-8.609213100000004e-13 |
PASS |
| Force 2 (z) |
6.701408380000000e-12 |
1.077108340000000e-11 |
1.110000000000000e-11 |
-4.069675020000000e-12 |
PASS |
| Force 3 (x) |
-6.779331490000000e-08 |
-5.045465870000000e-08 |
8.340000000000001e-08 |
-1.733865620000000e-08 |
PASS |
| Force 3 (y) |
-6.779332210000000e-08 |
-5.045467175000000e-08 |
8.340000000000001e-08 |
-1.733865035000000e-08 |
PASS |
| Force 3 (z) |
6.619290600000001e-08 |
4.951968255000000e-08 |
8.340000000000001e-08 |
1.667322345000001e-08 |
PASS |
| Force 4 (x) |
6.779888830000000e-08 |
5.041273080000000e-08 |
8.340000000000001e-08 |
1.738615750000000e-08 |
PASS |
| Force 4 (y) |
6.779887899999999e-08 |
5.041271820000000e-08 |
8.340000000000001e-08 |
1.738616080000000e-08 |
PASS |
| Force 4 (z) |
-6.620641410000001e-08 |
-4.948133430000000e-08 |
8.340000000000001e-08 |
-1.672507980000001e-08 |
PASS |
| Stress (11) |
7.074601988000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
9.104999990072749e-09 |
PASS |
| Stress (22) |
7.074601988000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
9.104999990072749e-09 |
PASS |
| Stress (33) |
7.074601988000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
9.104999990072749e-09 |
PASS |
| Stress (12) |
2.374942282000000e-04 |
2.374969129000000e-04 |
4.730000000000000e-09 |
-2.684699999989807e-09 |
PASS |
| Stress (21) |
2.374942282000000e-04 |
2.374969129000000e-04 |
4.730000000000000e-09 |
-2.684699999989807e-09 |
PASS |
| Stress (23) |
-2.374942282000000e-04 |
-2.374969129000000e-04 |
4.730000000000000e-09 |
2.684699999989807e-09 |
PASS |
| Stress (32) |
-2.374942282000000e-04 |
-2.374969129000000e-04 |
4.730000000000000e-09 |
2.684699999989807e-09 |
PASS |
| Stress (31) |
-2.374942282000000e-04 |
-2.374969129000000e-04 |
4.730000000000000e-09 |
2.684699999989807e-09 |
PASS |
| Stress (13) |
-2.374942282000000e-04 |
-2.374969129000000e-04 |
4.730000000000000e-09 |
2.684699999989807e-09 |
PASS |
| Pressure (H/b^3) |
-7.074601990000000e-02 |
-7.074601080000001e-02 |
1.330000000000000e-08 |
-9.099999989659047e-09 |
PASS |
| Pressure (GPa) |
-2.081420524680000e+03 |
-2.081420256710000e+03 |
3.910000000000000e-04 |
-2.679700000953744e-04 |
PASS |
| Hubbard Stress (11) |
-8.138794165000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-2.441999999566388e-10 |
PASS |
| Hubbard Stress (22) |
-8.138794165000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-2.441999999566388e-10 |
PASS |
| Hubbard Stress (33) |
-8.138794165000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-2.441999999566388e-10 |
PASS |