Input 12-vdw_solid_c6.01-gs_diamond.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.131916462000000e+01 | -1.131916462000000e+01 | 5.660000000000000e-08 | -1.776356839400250e-15 | PASS |
| Eigenvalues sum | -6.090021400000000e-01 | -6.090021400000000e-01 | 3.050000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 1.070875980000000e+00 | 1.070875980000000e+00 | 5.350000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | -1.073490075000000e+01 | -1.073490075000000e+01 | 5.370000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -3.239826140000000e+00 | -3.239826140000000e+00 | 1.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.538030400000000e-01 | -3.538030400000000e-01 | 1.770000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 9.016034630000000e+00 | 9.016034630000000e+00 | 4.510000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -7.063260230000000e+00 | -7.063260230000000e+00 | 3.530000000000000e-07 | 0.000000000000000e+00 | PASS |
| van der Waals energy | -1.438789000000000e-02 | -1.438789000000000e-02 | 7.190000000000000e-08 | 0.000000000000000e+00 | PASS |
| C6 eff C1-C1 | 3.671660000000000e+01 | 3.671540000000000e+01 | 1.840000000000000e-03 | 1.200000000004309e-03 | PASS |
| C6 eff C1-C2 | 3.679520000000000e+01 | 3.679400000000000e+01 | 1.840000000000000e-02 | 1.200000000004309e-03 | PASS |
| C6 eff C2-C1 | 3.679520000000000e+01 | 3.679400000000000e+01 | 1.840000000000000e-02 | 1.200000000004309e-03 | PASS |
| C6 eff C2-C2 | 3.687390000000000e+01 | 3.687270000000000e+01 | 1.840000000000000e-03 | 1.199999999997203e-03 | PASS |
| Force C1 (x) | -6.421225530000000e-07 | -6.421225520000000e-07 | 3.210000000000000e-14 | -1.000000003627494e-15 | PASS |
| Force C1 (y) | -6.421225530000000e-07 | -6.421225539999999e-07 | 3.210000000000000e-14 | 9.999998977483753e-16 | PASS |
| Force C1 (z) | -6.421225520000000e-07 | -6.421225539999999e-07 | 3.210000000000000e-14 | 1.999999901375869e-15 | PASS |
| Force C2 (x) | 6.421225530000000e-07 | 6.421225520000000e-07 | 3.210000000000000e-14 | 1.000000003627494e-15 | PASS |
| Force C2 (y) | 6.421225530000000e-07 | 6.421225539999999e-07 | 3.210000000000000e-14 | -9.999998977483753e-16 | PASS |
| Force C2 (z) | 6.421225520000000e-07 | 6.421225539999999e-07 | 3.210000000000000e-14 | -1.999999901375869e-15 | PASS |