Input 22-td_move_ions_periodic.02-td.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.470492354800368e+01 | -2.470492354799226e+01 | 1.930000000000000e-11 | -1.142197447734361e-11 | PASS |
| Energy [step 20] | -2.470793229360147e+01 | -2.470793229358995e+01 | 1.920000000000000e-11 | -1.152145046035002e-11 | PASS |
| X Coordinate Atom 1 [step 10] | -3.148773280586070e-01 | -3.148773280586094e-01 | 3.150000000000000e-15 | 2.386979502944087e-15 | PASS |
| X Coordinate Atom 1 [step 20] | -3.206882840568136e-01 | -3.206882840568162e-01 | 3.210000000000000e-15 | 2.609024107869118e-15 | PASS |
| X Velocity Atom 1 [step 10] | -1.577300126020804e-01 | -1.577300126020932e-01 | 1.420000000000000e-14 | 1.282307593442056e-14 | PASS |
| X Velocity Atom 1 [step 20] | -1.584986629315767e-01 | -1.584986629315907e-01 | 1.540000000000000e-14 | 1.401656568589260e-14 | PASS |
| X Force Atom 1 [step 10] | -5.427031944160980e+00 | -5.427031944168380e+00 | 8.179999999999999e-12 | 7.400302592941443e-12 | PASS |
| X Force Atom 1 [step 20] | -4.668028015442624e+00 | -4.668028015450004e+00 | 8.120000000000000e-12 | 7.379874489288341e-12 | PASS |