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 |
-1.133241645000000e+01 |
-1.133241645000000e+01 |
5.670000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.711466140000000e+00 |
-3.711466140000000e+00 |
3.710000000000000e-14 |
-4.440892098500626e-16 |
PASS |
| Hartree energy |
-1.111124817000000e+01 |
-1.111124820000000e+01 |
5.559999999999999e-07 |
3.000000070585429e-08 |
PASS |
| Ion-ion energy |
-1.980012852000000e+01 |
-1.980012852000000e+01 |
9.900000000000000e-08 |
-3.552713678800501e-15 |
PASS |
| Exchange energy |
-3.202569530000000e+00 |
-3.202569470000000e+00 |
1.600000000000000e-07 |
-5.999999963535174e-08 |
PASS |
| Correlation energy |
-3.313085000000000e-01 |
-3.313085100000000e-01 |
1.660000000000000e-07 |
9.999999994736442e-09 |
PASS |
| Kinetic energy |
8.634409860000000e+00 |
8.634409589999999e+00 |
4.320000000000000e-07 |
2.700000010236181e-07 |
PASS |
| External energy |
1.448165039000000e+01 |
1.448165039000000e+01 |
7.240000000000000e-08 |
0.000000000000000e+00 |
PASS |
| van der Waals energy |
-3.361170000000000e-03 |
-3.361250000000000e-03 |
1.680000000000000e-07 |
7.999999999995858e-08 |
PASS |
| C6 eff C1-C1 |
3.292040000000000e+01 |
3.292160000000000e+01 |
1.650000000000000e-03 |
-1.199999999997203e-03 |
PASS |
| C6 eff C1-C2 |
3.294000000000000e+01 |
3.294119999999999e+01 |
1.650000000000000e-03 |
-1.199999999997203e-03 |
PASS |
| C6 eff C2-C1 |
3.294000000000000e+01 |
3.294119999999999e+01 |
1.650000000000000e-03 |
-1.199999999997203e-03 |
PASS |
| C6 eff C2-C2 |
3.295960000000000e+01 |
3.296020000000000e+01 |
1.650000000000000e-03 |
-5.999999999986017e-04 |
PASS |
| Force C1 (x) |
-3.305515950000000e-07 |
-3.305515955000000e-07 |
5.500000000000000e-16 |
5.000000018137469e-16 |
PASS |
| Force C1 (y) |
7.488556080000001e-08 |
7.488556100000000e-08 |
3.740000000000000e-15 |
-1.999999901375869e-16 |
PASS |
| Force C1 (z) |
-2.201948780000000e-16 |
-1.911449320000000e-15 |
4.460000000000000e-15 |
1.691254442000000e-15 |
PASS |
| Force C2 (x) |
3.305515950000000e-07 |
3.305515955000000e-07 |
5.500000000000000e-16 |
-5.000000018137469e-16 |
PASS |
| Force C2 (y) |
-7.488556080000001e-08 |
-7.488556100000000e-08 |
3.740000000000000e-15 |
1.999999901375869e-16 |
PASS |
| Force C2 (z) |
2.201948780000000e-16 |
0.000000000000000e+00 |
4.000000000000000e-15 |
2.201948780000000e-16 |
PASS |