Input 22-td_move_ions_periodic.02-td.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.470492354799767e+01 | -2.470492354799226e+01 | 1.930000000000000e-11 | -5.403677505455562e-12 | PASS |
| Energy [step 20] | -2.470793229359546e+01 | -2.470793229358995e+01 | 1.920000000000000e-11 | -5.510258915819577e-12 | PASS |
| X Coordinate Atom 1 [step 10] | -3.148773280586117e-01 | -3.148773280586094e-01 | 3.150000000000000e-15 | -2.331468351712829e-15 | PASS |
| X Coordinate Atom 1 [step 20] | -3.206882840568189e-01 | -3.206882840568162e-01 | 3.210000000000000e-15 | -2.664535259100376e-15 | PASS |
| X Velocity Atom 1 [step 10] | -1.577300126021061e-01 | -1.577300126020932e-01 | 1.420000000000000e-14 | -1.293409823688307e-14 | PASS |
| X Velocity Atom 1 [step 20] | -1.584986629316047e-01 | -1.584986629315907e-01 | 1.540000000000000e-14 | -1.398881011027697e-14 | PASS |
| X Force Atom 1 [step 10] | -5.427031944175821e+00 | -5.427031944168380e+00 | 8.179999999999999e-12 | -7.440270621827949e-12 | PASS |
| X Force Atom 1 [step 20] | -4.668028015457356e+00 | -4.668028015450004e+00 | 8.120000000000000e-12 | -7.352340958277637e-12 | PASS |