Input 19-td_move_ions.02-td.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.964441850177110e+01 | -2.964441850177116e+01 | 2.960000000000000e-13 | 5.684341886080801e-14 | PASS |
| Energy [step 20] | -2.964454097232389e+01 | -2.964454097232387e+01 | 2.960000000000000e-13 | -2.131628207280301e-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] | -2.428122809577879e-03 | -2.428122809577860e-03 | 2.430000000000000e-17 | -1.864827736675068e-17 | PASS |
| X Velocity Atom 1 [step 20] | -4.851461896627760e-03 | -4.851461896627736e-03 | 4.850000000000000e-17 | -2.341876692568690e-17 | PASS |
| X Force Atom 1 [step 10] | -1.591896337508860e+01 | -1.591896337508855e+01 | 1.590000000000000e-13 | -5.506706202140776e-14 | PASS |
| X Force Atom 1 [step 20] | -1.587430653996587e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | -2.486899575160351e-14 | PASS |