Input 19-td_move_ions.04-td_velocity.inp
Commits >
Commit 0fe8dcc2cda723db7bfa614b73e6eb662c8bbe1e >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| X Coordinate Atom 1 [step 40] | 1.471999999999996e-01 | 1.472000000000000e-01 | 5.000000000000000e-16 | -4.163336342344337e-16 | PASS |
| Y Coordinate Atom 1 [step 40] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |
| Z Coordinate Atom 1 [step 40] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |
| X Coordinate Atom 2 [step 40] | 5.000000000000000e-01 | 5.000000000000000e-01 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |
| Y Coordinate Atom 2 [step 40] | 3.235999999999997e-01 | 3.236000000000000e-01 | 5.000000000000000e-16 | -3.330669073875470e-16 | PASS |
| Z Coordinate Atom 2 [step 40] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |
| X Velocity Atom 1 [step 40] | 1.618000000000000e-01 | 1.618000000000000e-01 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |
| Y Velocity Atom 1 [step 40] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |
| Z Velocity Atom 1 [step 40] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |
| X Velocity Atom 2 [step 40] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |
| Y Velocity Atom 2 [step 40] | 8.090000000000000e-02 | 8.090000000000000e-02 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |
| Z Velocity Atom 2 [step 40] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.110000000000000e-16 | 0.000000000000000e+00 | PASS |