Input 19-td_move_ions.02-td.inp

Commits > Commit 7674d3f014e9528d45a88358f14173f28daae041 > Run intel_mpi_omp_autotools: [intel2022a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.964441850177102e+01 -2.964441850177116e+01 2.960000000000000e-13 1.385558334732195e-13 PASS
Energy [step 20] -2.964454097232361e+01 -2.964454097232387e+01 2.960000000000000e-13 2.522426711948356e-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] -2.428122809577844e-03 -2.428122809577864e-03 2.550000000000000e-17 1.951563910473908e-17 PASS
X Velocity Atom 1 [step 20] -4.851461896627716e-03 -4.851461896627736e-03 4.850000000000000e-17 1.994931997373328e-17 PASS
X Force Atom 1 [step 10] -1.591896337508854e+01 -1.591896337508855e+01 1.590000000000000e-13 7.105427357601002e-15 PASS
X Force Atom 1 [step 20] -1.587430653996582e+01 -1.587430653996585e+01 1.590000000000000e-13 2.664535259100376e-14 PASS
Compare to other inputs