Input 19-td_move_ions.02-td.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.964441869043880e+01 -2.964441869043860e+01 1.480000000000000e-12 -2.060573933704291e-13 PASS
Energy [step 20] -2.964454116297199e+01 -2.964454116297200e+01 1.480000000000000e-11 1.065814103640150e-14 PASS
X Coordinate Atom 1 [step 10] -2.646332286114067e-01 -2.646332286114070e-01 1.320000000000000e-15 2.775557561562891e-16 PASS
X Coordinate Atom 1 [step 20] -2.647670098006949e-01 -2.647670098006950e-01 1.320000000000000e-14 1.110223024625157e-16 PASS
X Velocity Atom 1 [step 10] -2.428123005951442e-03 -2.428123005953000e-03 1.210000000000000e-14 1.557781681427173e-15 PASS
X Velocity Atom 1 [step 20] -4.851462289584602e-03 -4.851462289584580e-03 2.430000000000000e-16 -2.168404344971009e-17 PASS
X Force Atom 1 [step 10] -1.591896466429596e+01 -1.591896466429590e+01 7.960000000000000e-13 -6.394884621840902e-14 PASS
X Force Atom 1 [step 20] -1.587430783005919e+01 -1.587430783005920e+01 7.940000000000000e-13 1.421085471520200e-14 PASS
Compare to other inputs