Input 22-td_move_ions_periodic.02-td.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_cmake: [foss2022a-mpi, foss-min-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
Compare to other inputs