Input 19-td_move_ions.02-td.inp
Commits >
Commit ff858744384f796bd1ad65ff45f26dd2d219c42c >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.964441850177102e+01 | -2.964441850177116e+01 | 2.960000000000000e-13 | 1.385558334732195e-13 | PASS |
| Energy [step 20] | -2.964454097232361e+01 | -2.964454097232387e+01 | 2.960000000000000e-13 | 2.522426711948356e-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] | -2.428122809577844e-03 | -2.428122809577864e-03 | 2.550000000000000e-17 | 1.951563910473908e-17 | PASS |
| X Velocity Atom 1 [step 20] | -4.851461896627716e-03 | -4.851461896627736e-03 | 4.850000000000000e-17 | 1.994931997373328e-17 | PASS |
| X Force Atom 1 [step 10] | -1.591896337508854e+01 | -1.591896337508855e+01 | 1.590000000000000e-13 | 7.105427357601002e-15 | PASS |
| X Force Atom 1 [step 20] | -1.587430653996582e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | 2.664535259100376e-14 | PASS |