Input 19-td_move_ions.02-td.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run intel_mpi_omp_autotools: [intel2022a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.964441850177099e+01 -2.964441850177116e+01 2.960000000000000e-13 1.705302565824240e-13 PASS
Energy [step 20] -2.964454097232360e+01 -2.964454097232387e+01 2.960000000000000e-13 2.629008122312371e-13 PASS
X Coordinate Atom 1 [step 10] -2.646332286077992e-01 -2.646332286077992e-01 2.650000000000000e-15 0.000000000000000e+00 PASS
X Coordinate Atom 1 [step 20] -2.647670097862593e-01 -2.647670097862594e-01 2.650000000000000e-15 5.551115123125783e-17 PASS
X Velocity Atom 1 [step 10] -2.428122809577843e-03 -2.428122809577860e-03 2.430000000000000e-17 1.691355389077387e-17 PASS
X Velocity Atom 1 [step 20] -4.851461896627718e-03 -4.851461896627736e-03 4.850000000000000e-17 1.821459649775647e-17 PASS
X Force Atom 1 [step 10] -1.591896337508852e+01 -1.591896337508855e+01 1.590000000000000e-13 3.019806626980426e-14 PASS
X Force Atom 1 [step 20] -1.587430653996586e+01 -1.587430653996585e+01 1.590000000000000e-13 -8.881784197001252e-15 PASS
Compare to other inputs