Input 22-td_move_ions_periodic.02-td.inp

Commits > Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b > Run foss-ppc: [foss2022a-serial]

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.470492354800275e+01 -2.470492354799226e+01 1.930000000000000e-11 -1.048405806614028e-11 PASS
Energy [step 20] -2.470793229360049e+01 -2.470793229358995e+01 1.920000000000000e-11 -1.053734877132229e-11 PASS
X Coordinate Atom 1 [step 10] -3.148773280586094e-01 -3.148773280586094e-01 3.150000000000000e-15 5.551115123125783e-17 PASS
X Coordinate Atom 1 [step 20] -3.206882840568162e-01 -3.206882840568162e-01 3.210000000000000e-15 0.000000000000000e+00 PASS
X Velocity Atom 1 [step 10] -1.577300126020943e-01 -1.577300126020932e-01 1.420000000000000e-14 -1.054711873393899e-15 PASS
X Velocity Atom 1 [step 20] -1.584986629315917e-01 -1.584986629315907e-01 1.540000000000000e-14 -1.026956297778270e-15 PASS
X Force Atom 1 [step 10] -5.427031944168519e+00 -5.427031944168380e+00 8.179999999999999e-12 -1.385558334732195e-13 PASS
X Force Atom 1 [step 20] -4.668028015450052e+00 -4.668028015450004e+00 8.120000000000000e-12 -4.796163466380676e-14 PASS
Compare to other inputs