Input 12-vdw_solid_c6.02-gs_graphene.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.210000000000000e-14 | 0.000000000000000e+00 | PASS |
| Total energy | -1.133241642000000e+01 | -1.133241642000000e+01 | 5.670000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.711466380000000e+00 | -3.711466380000000e+00 | 1.860000000000000e-07 | -4.440892098500626e-16 | PASS |
| Hartree energy | -1.111124844000000e+01 | -1.111124844000000e+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 | -3.202569470000000e+00 | -3.202569470000000e+00 | 1.600000000000000e-07 | 4.440892098500626e-16 | PASS |
| Correlation energy | -3.313085100000000e-01 | -3.313085100000000e-01 | 1.660000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 8.634409590000001e+00 | 8.634409589999999e+00 | 4.320000000000000e-07 | 1.776356839400250e-15 | PASS |
| External energy | 1.448165089000000e+01 | 1.448165089000000e+01 | 7.240000000000000e-08 | -1.776356839400250e-15 | 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) | -3.294195330000000e-07 | -3.294195330000000e-07 | 1.650000000000000e-14 | 0.000000000000000e+00 | PASS |
| Force C1 (y) | 7.420308550000000e-08 | 7.420308530000000e-08 | 3.710000000000000e-15 | 2.000000033724767e-16 | PASS |
| Force C1 (z) | -4.383813910000000e-16 | -1.911449320000000e-15 | 4.460000000000000e-15 | 1.473067929000000e-15 | PASS |
| Force C2 (x) | 3.294195330000000e-07 | 3.294195330000000e-07 | 1.650000000000000e-14 | 0.000000000000000e+00 | PASS |
| Force C2 (y) | -7.420308550000000e-08 | -7.420308530000000e-08 | 3.710000000000000e-15 | -2.000000033724767e-16 | PASS |
| Force C2 (z) | 4.383813910000000e-16 | 0.000000000000000e+00 | 4.000000000000000e-15 | 4.383813910000000e-16 | PASS |