Input 19-td_move_ions.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.964441869043867e+01 -2.964441869043860e+01 1.480000000000000e-12 -7.460698725481052e-14 PASS
Energy [step 20] -2.964454116297162e+01 -2.964454116297200e+01 1.480000000000000e-11 3.836930773104541e-13 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 1.562552170986109e-15 PASS
X Velocity Atom 1 [step 20] -4.851462289584592e-03 -4.851462289584580e-03 2.430000000000000e-16 -1.127570259384925e-17 PASS
X Force Atom 1 [step 10] -1.591896466429588e+01 -1.591896466429590e+01 7.960000000000000e-13 2.131628207280301e-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