Input 19-td_move_ions.02-td.inp
Commits >
Commit 008ad309696fa333cadd72656d8ad6622d802226 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.964441850177100e+01 | -2.964441850177116e+01 | 2.960000000000000e-13 | 1.563194018672220e-13 | PASS |
| Energy [step 20] | -2.964454097232364e+01 | -2.964454097232387e+01 | 2.960000000000000e-13 | 2.273736754432321e-13 | PASS |
| X Coordinate Atom 1 [step 10] | -2.646332286077992e-01 | -2.646332286077992e-01 | 2.650000000000000e-15 | 0.000000000000000e+00 | PASS |
| X Coordinate Atom 1 [step 20] | -2.647670097862593e-01 | -2.647670097862594e-01 | 2.650000000000000e-15 | 5.551115123125783e-17 | PASS |
| X Velocity Atom 1 [step 10] | -2.428122809577834e-03 | -2.428122809577865e-03 | 3.550000000000000e-17 | 3.122502256758253e-17 | PASS |
| X Velocity Atom 1 [step 20] | -4.851461896627698e-03 | -4.851461896627746e-03 | 5.390000000000000e-17 | 4.857225732735060e-17 | PASS |
| X Force Atom 1 [step 10] | -1.591896337508848e+01 | -1.591896337508860e+01 | 1.660000000000000e-13 | 1.154631945610163e-13 | PASS |
| X Force Atom 1 [step 20] | -1.587430653996579e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | 5.506706202140776e-14 | PASS |