Input 12-boron_nitride.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Reduced k-points |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
1.870000000000000e+02 |
1.870000000000000e+02 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-6.995072168000000e+02 |
-6.995072188000000e+02 |
3.500000000000000e-06 |
1.999999994950485e-06 |
PASS |
| Ion-ion energy |
-1.086638361520000e+03 |
-1.086638361520000e+03 |
5.430000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Free energy |
-6.995072168000000e+02 |
-6.995072188000000e+02 |
3.500000000000000e-06 |
1.999999994950485e-06 |
PASS |
| Eigenvalues sum |
-1.986396615900000e+02 |
-1.986396665350000e+02 |
1.100000000000000e-05 |
4.945000000589062e-06 |
PASS |
| Hartree energy |
-5.242690794800000e+02 |
-5.242690683700000e+02 |
1.890000000000000e-05 |
-1.110999994580197e-05 |
PASS |
| Exchange energy |
-1.748201264700000e+02 |
-1.748201280100000e+02 |
2.670000000000000e-06 |
1.540000027944188e-06 |
PASS |
| Correlation energy |
-2.425123827000000e+01 |
-2.425123834500000e+01 |
1.270000000000000e-07 |
7.499999554738679e-08 |
PASS |
| Kinetic energy |
5.164953902300000e+02 |
5.164954003050000e+02 |
1.690000000000000e-05 |
-1.007499997740524e-05 |
PASS |
| External energy |
5.939761650299999e+02 |
5.939761454649999e+02 |
3.290000000000000e-05 |
1.956500000233063e-05 |
PASS |
| Entropy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Fermi energy |
-1.382428000000000e+00 |
-1.382428500000000e+00 |
5.500000000000000e-07 |
5.000000000698890e-07 |
PASS |
| k-point 1 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| k-point 1 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| k-point 1 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
5.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.302903900000000e+01 |
-2.302903950000000e+01 |
5.500000000000000e-07 |
4.999999987376214e-07 |
PASS |
| Eigenvalue 8 |
-4.553622000000000e+00 |
-4.553622499999999e+00 |
5.500000000000000e-07 |
4.999999996257998e-07 |
PASS |
| Eigenvalue 9 |
-1.051483000000000e+00 |
-1.051483000000000e+00 |
5.260000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
9.707140000000000e-01 |
9.707140000000000e-01 |
4.850000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 4 (x) |
5.000000000000000e-01 |
5.000000000000000e-01 |
4.850000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 4 (y) |
5.000000000000000e-01 |
5.000000000000000e-01 |
4.850000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 4 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
4.850000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-1.969119500000000e+01 |
-1.969119600000000e+01 |
1.100000000000000e-06 |
9.999999974752427e-07 |
PASS |
| Eigenvalue 8 |
-7.383297000000000e+00 |
-7.383297499999999e+00 |
5.500000000000000e-07 |
4.999999996257998e-07 |
PASS |
| Eigenvalue 9 |
-1.032983000000000e+00 |
-1.032982500000000e+00 |
5.500000000000000e-07 |
-4.999999998478444e-07 |
PASS |
| Eigenvalue 10 |
-1.032983000000000e+00 |
-1.032982500000000e+00 |
5.500000000000000e-07 |
-4.999999998478444e-07 |
PASS |
| Force 1 (x) |
-7.949098930000000e-01 |
-7.949097080000000e-01 |
2.030000000000000e-07 |
-1.849999999858909e-07 |
PASS |
| Force 1 (y) |
-1.983586190000000e-09 |
-1.905032140000000e-09 |
8.639999999999999e-11 |
-7.855404999999995e-11 |
PASS |
| Force 1 (z) |
-2.595033800000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-2.595033800000000e-14 |
PASS |
| Force 2 (x) |
7.949101900000000e-01 |
7.949100000000000e-01 |
3.970000000000000e-04 |
1.899999999555035e-07 |
PASS |
| Force 2 (y) |
-1.577051870000000e-09 |
-1.515135320000000e-09 |
6.810000000000000e-11 |
-6.191654999999986e-11 |
PASS |
| Force 2 (z) |
-1.634794010000000e-15 |
0.000000000000000e+00 |
1.000000000000000e-12 |
-1.634794010000000e-15 |
PASS |
| Force 3 (x) |
-7.949089539999999e-01 |
-7.949088600000001e-01 |
3.970000000000000e-07 |
-9.399999989501140e-08 |
PASS |
| Force 3 (y) |
4.047475540000000e-09 |
3.904956660000000e-09 |
1.570000000000000e-10 |
1.425188800000000e-10 |
PASS |
| Force 3 (z) |
9.898054480000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-12 |
9.898054480000000e-14 |
PASS |
| Force 4 (x) |
7.949086570000000e-01 |
7.949086130000000e-01 |
2.360000000000000e-07 |
4.399999997684034e-08 |
PASS |
| Force 4 (y) |
-4.868374810000000e-10 |
-4.847891900000000e-10 |
2.290000000000000e-11 |
-2.048290999999985e-12 |
PASS |
| Force 4 (z) |
1.405094270000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-12 |
1.405094270000000e-13 |
PASS |