Input 22-td_move_ions_periodic.02-td.inp

Commits > Commit 65c9d1acfcf72851dda73eaed77edd797333194c > Run foss-cmake-zen4: [foss2023a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.470492354800268e+01 -2.470492354799226e+01 1.930000000000000e-11 -1.041300379256427e-11 PASS
Energy [step 20] -2.470793229360039e+01 -2.470793229358995e+01 1.920000000000000e-11 -1.044142550199467e-11 PASS
X Coordinate Atom 1 [step 10] -3.148773280586094e-01 -3.148773280586094e-01 3.150000000000000e-15 5.551115123125783e-17 PASS
X Coordinate Atom 1 [step 20] -3.206882840568162e-01 -3.206882840568162e-01 3.210000000000000e-15 0.000000000000000e+00 PASS
X Velocity Atom 1 [step 10] -1.577300126020942e-01 -1.577300126020932e-01 1.420000000000000e-14 -9.992007221626409e-16 PASS
X Velocity Atom 1 [step 20] -1.584986629315917e-01 -1.584986629315907e-01 1.540000000000000e-14 -9.714451465470120e-16 PASS
X Force Atom 1 [step 10] -5.427031944168559e+00 -5.427031944168380e+00 8.179999999999999e-12 -1.785238623597252e-13 PASS
X Force Atom 1 [step 20] -4.668028015450060e+00 -4.668028015450004e+00 8.120000000000000e-12 -5.595524044110789e-14 PASS
Compare to other inputs