Input 19-td_move_ions.02-td.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.964441869043876e+01 -2.964441869043860e+01 1.480000000000000e-12 -1.598721155460225e-13 PASS
Energy [step 20] -2.964454116297194e+01 -2.964454116297200e+01 1.480000000000000e-11 6.039613253960852e-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 1.561684809248121e-15 PASS
X Velocity Atom 1 [step 20] -4.851462289584592e-03 -4.851462289584580e-03 2.430000000000000e-16 -1.214306433183765e-17 PASS
X Force Atom 1 [step 10] -1.591896466429593e+01 -1.591896466429590e+01 7.960000000000000e-13 -3.019806626980426e-14 PASS
X Force Atom 1 [step 20] -1.587430783005919e+01 -1.587430783005920e+01 7.940000000000000e-13 7.105427357601002e-15 PASS
Compare to other inputs