Input 19-td_move_ions.02-td.inp
Commits >
Commit 008ad309696fa333cadd72656d8ad6622d802226 >
Run foss-serial-full: [foss2023a-serial]
Matches
Name | Value | Reference | Precision | Difference | Status |
Energy [step 10] | -2.964441850177127e+01 | -2.964441850177116e+01 | 2.960000000000000e-13 | -1.136868377216160e-13 | PASS |
Energy [step 20] | -2.964454097232411e+01 | -2.964454097232387e+01 | 2.960000000000000e-13 | -2.451372438372346e-13 | 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] | -2.428122809577843e-03 | -2.428122809577865e-03 | 3.550000000000000e-17 | 2.211772431870429e-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] | -1.591896337508847e+01 | -1.591896337508860e+01 | 1.660000000000000e-13 | 1.314504061156185e-13 | PASS |
X Force Atom 1 [step 20] | -1.587430653996585e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | -1.776356839400250e-15 | PASS |