Input 19-td_move_ions.02-td.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.964441869043878e+01 -2.964441869043860e+01 1.480000000000000e-12 -1.811883976188255e-13 PASS
Energy [step 20] -2.964454116297203e+01 -2.964454116297200e+01 1.480000000000000e-11 -2.486899575160351e-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] -2.428123005951438e-03 -2.428123005953000e-03 1.210000000000000e-14 1.562118490117115e-15 PASS
X Velocity Atom 1 [step 20] -4.851462289584597e-03 -4.851462289584580e-03 2.430000000000000e-16 -1.647987302177967e-17 PASS
X Force Atom 1 [step 10] -1.591896466429595e+01 -1.591896466429590e+01 7.960000000000000e-13 -4.618527782440651e-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