Input 22-td_move_ions_periodic.02-td.inp

Commits > Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc > Run foss-serial-debug: [foss2023a-serial]

Matches

Name Value Reference Precision Difference Status
Energy [step 10] -2.470492354799790e+01 -2.470492354799226e+01 1.930000000000000e-11 -5.638156608256395e-12 PASS
Energy [step 20] -2.470793229359559e+01 -2.470793229358995e+01 1.920000000000000e-11 -5.638156608256395e-12 PASS
X Coordinate Atom 1 [step 10] -3.148773280586117e-01 -3.148773280586094e-01 3.150000000000000e-15 -2.331468351712829e-15 PASS
X Coordinate Atom 1 [step 20] -3.206882840568189e-01 -3.206882840568162e-01 3.210000000000000e-15 -2.664535259100376e-15 PASS
X Velocity Atom 1 [step 10] -1.577300126021061e-01 -1.577300126020932e-01 1.420000000000000e-14 -1.290634266126744e-14 PASS
X Velocity Atom 1 [step 20] -1.584986629316047e-01 -1.584986629315907e-01 1.540000000000000e-14 -1.396105453466134e-14 PASS
X Force Atom 1 [step 10] -5.427031944175809e+00 -5.427031944168380e+00 8.179999999999999e-12 -7.428724302371847e-12 PASS
X Force Atom 1 [step 20] -4.668028015457339e+00 -4.668028015450004e+00 8.120000000000000e-12 -7.335465568303334e-12 PASS
Compare to other inputs