Input 22-td_move_ions_periodic.02-td.inp

Commits > Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a > Run spack_foss-2023a_serial_opt

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.470492354800269e+01 -2.470492354800266e+01 2.470000000000000e-13 -3.197442310920451e-14 PASS
Energy [step 20] -2.470793229360046e+01 -2.470793229360036e+01 2.470000000000000e-13 -1.030286966852145e-13 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] -5.427031944168554e+00 -5.427031944168531e+00 5.430000000000000e-14 -2.220446049250313e-14 PASS
X Force Atom 1 [step 20] -4.668028015450054e+00 -4.668028015450075e+00 4.670000000000000e-14 2.042810365310288e-14 PASS
Compare to other inputs