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 |
-1.133168837000000e+01 |
-1.133168837000000e+01 |
5.670000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.710533360000000e+00 |
-3.710533360000000e+00 |
1.860000000000000e-07 |
4.440892098500626e-16 |
PASS |
| Hartree energy |
-1.111108131000000e+01 |
-1.111108131000000e+01 |
5.560000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Exchange energy |
-3.202407190000000e+00 |
-3.202407190000000e+00 |
1.600000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.313417000000000e-01 |
-3.313417000000000e-01 |
1.660000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
8.632061480000001e+00 |
8.632061479999999e+00 |
4.320000000000000e-07 |
1.776356839400250e-15 |
PASS |
| External energy |
1.448444413000000e+01 |
1.448444413000000e+01 |
7.240000000000000e-08 |
1.776356839400250e-15 |
PASS |
| van der Waals energy |
-3.361250000000000e-03 |
-3.361250000000000e-03 |
1.680000000000000e-07 |
0.000000000000000e+00 |
PASS |
| C6 eff C1-C1 |
3.292220000000000e+01 |
3.292220000000000e+01 |
3.290000000000000e-13 |
-7.105427357601002e-15 |
PASS |
| C6 eff C1-C2 |
3.294120000000000e+01 |
3.294119999999999e+01 |
1.650000000000000e-03 |
7.105427357601002e-15 |
PASS |
| C6 eff C2-C1 |
3.294120000000000e+01 |
3.294119999999999e+01 |
1.650000000000000e-03 |
7.105427357601002e-15 |
PASS |
| C6 eff C2-C2 |
3.296020000000000e+01 |
3.296020000000000e+01 |
1.650000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Force C1 (x) |
-4.012344870000000e-07 |
-4.012344870000000e-07 |
2.010000000000000e-14 |
-5.293955920339377e-23 |
PASS |
| Force C1 (y) |
1.261889700000000e-07 |
1.261889700000000e-07 |
6.310000000000000e-15 |
-2.646977960169689e-23 |
PASS |
| Force C1 (z) |
-1.226910000000000e-15 |
-1.911449320000000e-15 |
3.910000000000000e-15 |
6.845393200000000e-16 |
PASS |
| Force C2 (x) |
4.012344870000000e-07 |
4.012344870000000e-07 |
2.010000000000000e-14 |
5.293955920339377e-23 |
PASS |
| Force C2 (y) |
-1.261889700000000e-07 |
-1.261889700000000e-07 |
6.310000000000000e-15 |
2.646977960169689e-23 |
PASS |
| Force C2 (z) |
-8.836746290000000e-16 |
-5.593036750000001e-16 |
2.710000000000000e-15 |
-3.243709539999999e-16 |
PASS |