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 |
-1.145702048000000e+01 |
-1.145702067000000e+01 |
1.980000000000000e-07 |
1.899999997334589e-07 |
PASS |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Exchange energy |
-3.036479260000000e+00 |
-3.036479260000000e+00 |
1.520000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.385007800000000e-01 |
-4.385007800000000e-01 |
2.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.007711470000000e+00 |
-4.007711580000000e+00 |
2.000000000000000e-07 |
1.100000002196566e-07 |
PASS |
| Hartree energy |
-1.128227469000000e+01 |
-1.128227461000000e+01 |
8.799999999999999e-08 |
-7.999999951380232e-08 |
PASS |
| Kinetic energy |
8.317271699999999e+00 |
8.317271600000000e+00 |
4.160000000000000e-06 |
9.999999939225290e-08 |
PASS |
| External energy |
1.478308975000000e+01 |
1.478308974000000e+01 |
7.390000000000001e-08 |
1.000000082740371e-08 |
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 |
-8.751180000000000e-01 |
-8.751290000000000e-01 |
4.380000000000000e-05 |
1.100000000009427e-05 |
PASS |
| Eigenvalue 2 |
-4.495570000000000e-01 |
-4.495570000000000e-01 |
2.250000000000000e-05 |
0.000000000000000e+00 |
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 |
-6.213900000000000e-01 |
-6.213900000000000e-01 |
3.110000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-6.206360000000000e-01 |
-6.206360000000000e-01 |
3.100000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-5.601110000000000e-01 |
-5.601110000000000e-01 |
2.800000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-1.676820000000000e-01 |
-1.676820000000000e-01 |
8.379999999999999e-06 |
0.000000000000000e+00 |
PASS |