Input 22-td_move_ions_periodic.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.470492354797472e+01 | -2.470492354799226e+01 | 1.930000000000000e-11 | 1.753974743223807e-11 | PASS |
| Energy [step 20] | -2.470793229357249e+01 | -2.470793229358995e+01 | 1.920000000000000e-11 | 1.745448230394686e-11 | PASS |
| X Coordinate Atom 1 [step 10] | -3.148773280586111e-01 | -3.148773280586094e-01 | 3.150000000000000e-15 | -1.720845688168993e-15 | PASS |
| X Coordinate Atom 1 [step 20] | -3.206882840568183e-01 | -3.206882840568162e-01 | 3.210000000000000e-15 | -2.053912595556540e-15 | PASS |
| X Velocity Atom 1 [step 10] | -1.577300126021024e-01 | -1.577300126020932e-01 | 1.420000000000000e-14 | -9.159339953157541e-15 | PASS |
| X Velocity Atom 1 [step 20] | -1.584986629316006e-01 | -1.584986629315907e-01 | 1.540000000000000e-14 | -9.908740494779522e-15 | PASS |
| X Force Atom 1 [step 10] | -5.427031944173654e+00 | -5.427031944168380e+00 | 8.179999999999999e-12 | -5.274003456179344e-12 | PASS |
| X Force Atom 1 [step 20] | -4.668028015455235e+00 | -4.668028015450004e+00 | 8.120000000000000e-12 | -5.231370892033738e-12 | PASS |