Input 22-td_move_ions_periodic.02-td.inp

Commits > Commit dd0acda4415b0ab64c529ca4a26922f9782edb94 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.470492354800270e+01 -2.470492354800266e+01 2.470000000000000e-13 -4.263256414560601e-14 PASS
Energy [step 20] -2.470793229360039e+01 -2.470793229360036e+01 2.470000000000000e-13 -3.197442310920451e-14 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] -1.577300126020942e-01 -1.577300126020942e-01 1.580000000000000e-15 0.000000000000000e+00 PASS
X Velocity Atom 1 [step 20] -1.584986629315917e-01 -1.584986629315917e-01 1.580000000000000e-15 2.775557561562891e-17 PASS
X Force Atom 1 [step 10] -5.427031944168556e+00 -5.427031944168531e+00 5.430000000000000e-14 -2.486899575160351e-14 PASS
X Force Atom 1 [step 20] -4.668028015450057e+00 -4.668028015450075e+00 4.670000000000000e-14 1.776356839400250e-14 PASS
Compare to other inputs