Input 19-td_move_ions.02-td.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.964441850177116e+01 | -2.964441850177116e+01 | 2.960000000000000e-13 | -3.552713678800501e-15 | PASS |
| Energy [step 20] | -2.964454097232381e+01 | -2.964454097232387e+01 | 2.960000000000000e-13 | 5.684341886080801e-14 | PASS |
| X Coordinate Atom 1 [step 10] | -2.646332286077992e-01 | -2.646332286077992e-01 | 2.650000000000000e-15 | 0.000000000000000e+00 | PASS |
| X Coordinate Atom 1 [step 20] | -2.647670097862593e-01 | -2.647670097862594e-01 | 2.650000000000000e-15 | 5.551115123125783e-17 | PASS |
| X Velocity Atom 1 [step 10] | -2.428122809577845e-03 | -2.428122809577865e-03 | 3.550000000000000e-17 | 2.038300084272748e-17 | PASS |
| X Velocity Atom 1 [step 20] | -4.851461896627718e-03 | -4.851461896627746e-03 | 5.390000000000000e-17 | 2.862293735361732e-17 | PASS |
| X Force Atom 1 [step 10] | -1.591896337508852e+01 | -1.591896337508860e+01 | 1.660000000000000e-13 | 7.993605777301127e-14 | PASS |
| X Force Atom 1 [step 20] | -1.587430653996583e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | 1.421085471520200e-14 | PASS |