Input 20-masked_periodic_boundaries.01-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 |
-1.030023355000000e+01 |
-1.030023354000000e+01 |
5.150000000000000e-08 |
-9.999999051046871e-09 |
PASS |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Eigenvalues sum |
-1.307660330000000e+00 |
-1.307660320000000e+00 |
6.540000000000000e-08 |
-9.999999939225290e-09 |
PASS |
| Hartree energy |
-9.655118330000001e+00 |
-9.655118330000001e+00 |
4.830000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-3.285867620000000e+00 |
-3.285867620000000e+00 |
1.640000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.518001800000000e-01 |
-4.518001800000000e-01 |
2.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.130262891000000e+01 |
1.130262890000000e+01 |
5.650000000000000e-07 |
9.999999051046871e-09 |
PASS |
| External energy |
1.159004734000000e+01 |
1.159004735000000e+01 |
5.800000000000000e-08 |
-1.000000082740371e-08 |
PASS |