| 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 |
-2.657328991000000e+02 |
-2.657328955200000e+02 |
4.340000000000000e-06 |
-3.579999997782579e-06 |
PASS |
| Ion-ion energy |
-1.770098719300000e+02 |
-1.770098719300000e+02 |
8.850000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
6.828467889000000e+01 |
6.828467759000000e+01 |
1.900000000000000e-06 |
1.299999993875645e-06 |
PASS |
| Exchange energy |
-3.092393230000000e+01 |
-3.092393200000000e+01 |
1.550000000000000e-06 |
-3.000000035058292e-07 |
PASS |
| Correlation energy |
-2.028813960000000e+00 |
-2.028813970000000e+00 |
1.010000000000000e-07 |
9.999999939225290e-09 |
PASS |
| External energy |
-2.832310698900000e+02 |
-2.832310665200000e+02 |
5.000000000000000e-06 |
-3.370000001723383e-06 |
PASS |
| Eigenvalues sum |
-3.164110504000000e+01 |
-3.164110234000000e+01 |
3.300000000000000e-06 |
-2.699999999578040e-06 |
PASS |
| Kinetic energy |
1.590474849100000e+02 |
1.590474825450000e+02 |
3.570000000000000e-06 |
2.365000000281725e-06 |
PASS |
| Hubbard energy |
1.301135800000000e-01 |
1.301135500000000e-01 |
5.000000000000000e-08 |
3.000000001196490e-08 |
PASS |
| Total Magnetic Moment |
0.000000000000000e+00 |
-1.000000000000000e-06 |
1.100000000000000e-06 |
1.000000000000000e-06 |
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 |
9.308779500000000e-01 |
9.308777000000000e-01 |
4.650000000000000e-06 |
2.499999999239222e-07 |
PASS |
| Occupation Ni2 down 3d5 |
9.511095700000000e-01 |
9.511090600000000e-01 |
8.470000000000000e-07 |
5.100000000091143e-07 |
PASS |
| Force 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
9.999999999999999e-21 |
0.000000000000000e+00 |
PASS |
| Force 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
9.999999999999999e-21 |
0.000000000000000e+00 |
PASS |
| Force 1 (z) |
2.757268710000000e-25 |
0.000000000000000e+00 |
9.999999999999999e-21 |
2.757268710000000e-25 |
PASS |
| Force 2 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
9.999999999999999e-21 |
0.000000000000000e+00 |
PASS |
| Force 2 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
9.999999999999999e-21 |
0.000000000000000e+00 |
PASS |
| Force 2 (z) |
2.757268710000000e-25 |
0.000000000000000e+00 |
9.999999999999999e-21 |
2.757268710000000e-25 |
PASS |
| Force 3 (x) |
-1.102907480000000e-24 |
-5.045465870000000e-08 |
8.340000000000001e-08 |
5.045465870000000e-08 |
PASS |
| Force 3 (y) |
-3.860176190000000e-24 |
-5.045467175000000e-08 |
8.340000000000001e-08 |
5.045467174999999e-08 |
PASS |
| Force 3 (z) |
2.757268710000000e-25 |
4.951968255000000e-08 |
8.340000000000001e-08 |
-4.951968255000000e-08 |
PASS |
| Force 4 (x) |
1.102907480000000e-24 |
5.041273080000000e-08 |
8.340000000000001e-08 |
-5.041273080000000e-08 |
PASS |
| Force 4 (y) |
3.860176190000000e-24 |
5.041271820000000e-08 |
8.340000000000001e-08 |
-5.041271819999999e-08 |
PASS |
| Force 4 (z) |
-8.271806130000000e-25 |
-4.948133430000000e-08 |
8.340000000000001e-08 |
4.948133430000000e-08 |
PASS |
| Stress (11) |
7.074599940000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
-1.137500001135994e-08 |
PASS |
| Stress (22) |
7.074599940000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
-1.137500001135994e-08 |
PASS |
| Stress (33) |
7.074599940000000e-02 |
7.074601077500001e-02 |
1.330000000000000e-08 |
-1.137500001135994e-08 |
PASS |
| Stress (12) |
2.375041804000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
5.442999999989099e-09 |
PASS |
| Stress (21) |
2.375041804000000e-04 |
2.374987374000000e-04 |
5.990000000000000e-09 |
5.442999999989099e-09 |
PASS |
| Stress (23) |
-2.375041804000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
-5.442999999989099e-09 |
PASS |
| Stress (32) |
-2.375041804000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
-5.442999999989099e-09 |
PASS |
| Stress (31) |
-2.375041804000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
-5.442999999989099e-09 |
PASS |
| Stress (13) |
-2.375041804000000e-04 |
-2.374987374000000e-04 |
5.990000000000000e-09 |
-5.442999999989099e-09 |
PASS |
| Pressure (H/b^3) |
-7.074599940000000e-02 |
-7.074601080000001e-02 |
1.330000000000000e-08 |
1.140000001342845e-08 |
PASS |
| Pressure (GPa) |
-2.081419921970000e+03 |
-2.081420256710000e+03 |
3.910000000000000e-04 |
3.347400001985079e-04 |
PASS |
| Hubbard Stress (11) |
-8.138789252000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
2.470999999667350e-10 |
PASS |
| Hubbard Stress (22) |
-8.138789252000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
2.470999999667350e-10 |
PASS |
| Hubbard Stress (33) |
-8.138789252000000e-04 |
-8.138791723000000e-04 |
2.720000000000000e-10 |
2.470999999667350e-10 |
PASS |