Input 22-td_move_ions_periodic.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2022a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.470492354799795e+01 | -2.470492354799226e+01 | 1.930000000000000e-11 | -5.687894599759602e-12 | PASS |
| Energy [step 20] | -2.470793229359560e+01 | -2.470793229358995e+01 | 1.920000000000000e-11 | -5.648814749292796e-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 | -1.285083151003619e-14 | PASS |
| X Velocity Atom 1 [step 20] | -1.584986629316046e-01 | -1.584986629315907e-01 | 1.540000000000000e-14 | -1.393329895904571e-14 | PASS |
| X Force Atom 1 [step 10] | -5.427031944175795e+00 | -5.427031944168380e+00 | 8.179999999999999e-12 | -7.414513447656645e-12 | PASS |
| X Force Atom 1 [step 20] | -4.668028015457333e+00 | -4.668028015450004e+00 | 8.120000000000000e-12 | -7.329248319365433e-12 | PASS |