| 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 |
-2.657328925000000e+02 |
-2.657328955200000e+02 |
4.340000000000000e-06 |
3.020000008291390e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.828467729000000e+01 |
6.828467759000000e+01 |
1.900000000000000e-06 |
-2.999999964004019e-07 |
PASS |
| Exchange energy |
-3.092393172000000e+01 |
-3.092393200000000e+01 |
1.550000000000000e-06 |
2.799999982983081e-07 |
PASS |
| Correlation energy |
-2.028813960000000e+00 |
-2.028813970000000e+00 |
1.010000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-2.832310648200000e+02 |
-2.832310665200000e+02 |
5.000000000000000e-06 |
1.700000041182648e-06 |
PASS |
| Eigenvalues sum |
-3.164109991000000e+01 |
-3.164110234000000e+01 |
3.300000000000000e-06 |
2.429999998554422e-06 |
PASS |
| Kinetic energy |
1.590474809200000e+02 |
1.590474825450000e+02 |
3.570000000000000e-06 |
-1.625000010108124e-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 |
9.308777800000000e-01 |
9.308777000000000e-01 |
4.650000000000000e-06 |
7.999999995789153e-08 |
PASS |
| Occupation Ni2 down 3d5 |
9.511090000000000e-01 |
9.511090600000000e-01 |
8.470000000000000e-07 |
-5.999999996841865e-08 |
PASS |
| Force 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
9.999999999999999e-21 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
1.378634350000000e-25 |
0.000000000000000e+00 |
9.999999999999999e-21 |
1.378634350000000e-25 |
PASS |
| Force 1 (z) |
1.378634350000000e-25 |
0.000000000000000e+00 |
9.999999999999999e-21 |
1.378634350000000e-25 |
PASS |
| Force 2 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
9.999999999999999e-21 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
1.378634350000000e-25 |
0.000000000000000e+00 |
9.999999999999999e-21 |
1.378634350000000e-25 |
PASS |
| Force 2 (z) |
1.378634350000000e-25 |
0.000000000000000e+00 |
9.999999999999999e-21 |
1.378634350000000e-25 |
PASS |
| Force 3 (x) |
5.514537420000000e-25 |
-5.045465870000000e-08 |
8.340000000000001e-08 |
5.045465870000000e-08 |
PASS |
| Force 3 (y) |
4.135903060000000e-25 |
-5.045467175000000e-08 |
8.340000000000001e-08 |
5.045467175000000e-08 |
PASS |
| Force 3 (z) |
-1.378634350000000e-25 |
4.951968255000000e-08 |
8.340000000000001e-08 |
-4.951968255000000e-08 |
PASS |
| Force 4 (x) |
-5.514537420000000e-25 |
5.041273080000000e-08 |
8.340000000000001e-08 |
-5.041273080000000e-08 |
PASS |
| Force 4 (y) |
-6.893171770000000e-25 |
5.041271820000000e-08 |
8.340000000000001e-08 |
-5.041271820000000e-08 |
PASS |
| Force 4 (z) |
-1.378634350000000e-25 |
-4.948133430000000e-08 |
8.340000000000001e-08 |
4.948133430000000e-08 |
PASS |
| Stress (11) |
7.074601869000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
7.914999988756222e-09 |
PASS |
| Stress (22) |
7.074601869000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
7.914999988756222e-09 |
PASS |
| Stress (33) |
7.074601869000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
7.914999988756222e-09 |
PASS |
| Stress (12) |
2.374953757000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
-3.361699999995154e-09 |
PASS |
| Stress (21) |
2.374953757000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
-3.361699999995154e-09 |
PASS |
| Stress (23) |
-2.374953757000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.361699999995154e-09 |
PASS |
| Stress (32) |
-2.374953757000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.361699999995154e-09 |
PASS |
| Stress (31) |
-2.374953757000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.361699999995154e-09 |
PASS |
| Stress (13) |
-2.374953757000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
3.361699999995154e-09 |
PASS |
| Pressure (H/b^3) |
-7.074601870000000e-02 |
-7.074601080000001e-02 |
1.330000000000000e-08 |
-7.899999987515116e-09 |
PASS |
| Pressure (GPa) |
-2.081420489410000e+03 |
-2.081420256710000e+03 |
3.910000000000000e-04 |
-2.326999997421808e-04 |
PASS |
| Hubbard Stress (11) |
-8.138794193000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-2.469999999888187e-10 |
PASS |
| Hubbard Stress (22) |
-8.138794193000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-2.469999999888187e-10 |
PASS |
| Hubbard Stress (33) |
-8.138794193000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
-2.469999999888187e-10 |
PASS |