Input 19-td_move_ions.02-td.inp

Commits > Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 > Run foss_mpi_debug_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.964441850177119e+01 -2.964441850177116e+01 2.960000000000000e-13 -2.842170943040401e-14 PASS
Energy [step 20] -2.964454097232383e+01 -2.964454097232387e+01 2.960000000000000e-13 3.552713678800501e-14 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] -2.428122809577846e-03 -2.428122809577864e-03 2.550000000000000e-17 1.821459649775647e-17 PASS
X Velocity Atom 1 [step 20] -4.851461896627718e-03 -4.851461896627736e-03 4.850000000000000e-17 1.821459649775647e-17 PASS
X Force Atom 1 [step 10] -1.591896337508851e+01 -1.591896337508855e+01 1.590000000000000e-13 4.263256414560601e-14 PASS
X Force Atom 1 [step 20] -1.587430653996586e+01 -1.587430653996585e+01 1.590000000000000e-13 -8.881784197001252e-15 PASS
Compare to other inputs