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 |
-1.145703630000000e+01 |
-1.145703855000000e+01 |
2.750000000000000e-06 |
2.249999999648367e-06 |
PASS |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Exchange energy |
-3.036481590000000e+00 |
-3.036481640000000e+00 |
1.520000000000000e-07 |
4.999999969612645e-08 |
PASS |
| Correlation energy |
-4.385009000000000e-01 |
-4.385007800000000e-01 |
2.190000000000000e-07 |
-1.200000000478596e-07 |
PASS |
| Eigenvalues sum |
-4.007707650000000e+00 |
-4.007709240000000e+00 |
2.050000000000000e-06 |
1.589999999218605e-06 |
PASS |
| Hartree energy |
-1.128225427000000e+01 |
-1.128225359000000e+01 |
7.150000000000000e-07 |
-6.799999994200334e-07 |
PASS |
| Kinetic energy |
8.317310109999999e+00 |
8.317310365000001e+00 |
4.240000000000000e-07 |
-2.550000015588694e-07 |
PASS |
| External energy |
1.478301912000000e+01 |
1.478301820000000e+01 |
1.070000000000000e-06 |
9.199999997377972e-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 |
-8.751160000000000e-01 |
-8.751290000000000e-01 |
4.380000000000000e-05 |
1.300000000004076e-05 |
PASS |
| Eigenvalue 2 |
-4.495580000000000e-01 |
-4.495570000000000e-01 |
2.250000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue 3 |
-2.814100000000000e-01 |
-2.814100000000000e-01 |
1.410000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-2.814100000000000e-01 |
-2.814100000000000e-01 |
1.410000000000000e-04 |
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 |
-6.213890000000000e-01 |
-6.213900000000000e-01 |
3.110000000000000e-04 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 2 |
-6.206350000000000e-01 |
-6.206360000000000e-01 |
3.100000000000000e-05 |
9.999999999177334e-07 |
PASS |
| Eigenvalue 3 |
-5.601100000000000e-01 |
-5.601110000000000e-01 |
2.800000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 4 |
-1.676830000000000e-01 |
-1.676820000000000e-01 |
8.379999999999999e-06 |
-1.000000000001000e-06 |
PASS |