Input 13-primitive.02-graphene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.145655546000000e+01 |
-1.145655558000000e+01 |
1.260000000000000e-07 |
1.199999992707035e-07 |
PASS |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Exchange energy |
-3.036397090000000e+00 |
-3.036397070000000e+00 |
1.520000000000000e-07 |
-2.000000032253979e-08 |
PASS |
| Correlation energy |
-4.384980700000000e-01 |
-4.384980700000000e-01 |
2.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.006962750000000e+00 |
-4.006963060000000e+00 |
3.470000000000000e-07 |
3.100000007805193e-07 |
PASS |
| Hartree energy |
-1.128201904000000e+01 |
-1.128201924000000e+01 |
2.260000000000000e-07 |
2.000000005608626e-07 |
PASS |
| Kinetic energy |
8.315166659999999e+00 |
8.315166650000000e+00 |
4.160000000000000e-07 |
9.999999051046871e-09 |
PASS |
| External energy |
1.478532082000000e+01 |
1.478532102000000e+01 |
2.140000000000000e-07 |
-1.999999987845058e-07 |
PASS |
| k-point 26 (x) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 26 (y) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| k-point 26 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-8.751290000000000e-01 |
-8.751290000000000e-01 |
4.380000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-4.496020000000000e-01 |
-4.496020000000000e-01 |
2.250000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-2.810940000000000e-01 |
-2.810940000000000e-01 |
1.410000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-2.810390000000000e-01 |
-2.810390000000000e-01 |
1.410000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 34 (x) |
3.333330000000000e-01 |
3.333330000000000e-01 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 34 (y) |
3.333330000000000e-01 |
3.333330000000000e-01 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| k-point 34 (z) |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.670000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-6.213070000000001e-01 |
-6.213070000000001e-01 |
3.110000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-6.205870000000000e-01 |
-6.205870000000000e-01 |
3.100000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-5.599220000000000e-01 |
-5.599220000000000e-01 |
2.800000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-1.677460000000000e-01 |
-1.677470000000000e-01 |
8.389999999999999e-06 |
1.000000000001000e-06 |
PASS |