Input 12-vdw_solid_c6.02-gs_graphene.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.210000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.133227774000000e+01 |
-1.133227774000000e+01 |
5.670000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.711489000000000e+00 |
-3.711489000000000e+00 |
1.860000000000000e-05 |
4.440892098500626e-16 |
PASS |
| Hartree energy |
-1.111141624000000e+01 |
-1.111141624000000e+01 |
5.560000000000000e-08 |
-1.776356839400250e-15 |
PASS |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Exchange energy |
-3.202543960000000e+00 |
-3.202543960000000e+00 |
1.600000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.313107400000000e-01 |
-3.313107400000000e-01 |
1.660000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.634094930000000e+00 |
8.634094930000000e+00 |
4.320000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
1.448224885000000e+01 |
1.448224885000000e+01 |
7.240000000000000e-13 |
-1.776356839400250e-15 |
PASS |
| van der Waals energy |
-3.361240000000000e-03 |
-3.361250000000000e-03 |
1.680000000000000e-07 |
9.999999999940612e-09 |
PASS |
| C6 eff C1-C1 |
3.292160000000000e+01 |
3.292160000000000e+01 |
1.650000000000000e-03 |
0.000000000000000e+00 |
PASS |
| C6 eff C1-C2 |
3.294110000000000e+01 |
3.294119999999999e+01 |
1.650000000000000e-03 |
-9.999999999621423e-05 |
PASS |
| C6 eff C2-C1 |
3.294110000000000e+01 |
3.294119999999999e+01 |
1.650000000000000e-03 |
-9.999999999621423e-05 |
PASS |
| C6 eff C2-C2 |
3.296070000000000e+01 |
3.296020000000000e+01 |
1.650000000000000e-03 |
5.000000000023874e-04 |
PASS |
| Force C1 (x) |
-3.294255240000000e-07 |
-3.294255240000000e-07 |
1.650000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Force C1 (y) |
7.420397689999999e-08 |
7.420397660000000e-08 |
3.710000000000000e-15 |
2.999999984412702e-16 |
PASS |
| Force C1 (z) |
-1.014066240000000e-17 |
-1.911449320000000e-15 |
4.460000000000000e-15 |
1.901308657600000e-15 |
PASS |
| Force C2 (x) |
3.294255240000000e-07 |
3.294255240000000e-07 |
1.650000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Force C2 (y) |
-7.420397689999999e-08 |
-7.420397660000000e-08 |
3.710000000000000e-15 |
-2.999999984412702e-16 |
PASS |
| Force C2 (z) |
8.394408110000000e-16 |
0.000000000000000e+00 |
4.000000000000000e-15 |
8.394408110000000e-16 |
PASS |