Input 19-td_move_ions.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2022a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 10] | -2.964441850177129e+01 | -2.964441850177116e+01 | 2.960000000000000e-13 | -1.278976924368180e-13 | PASS |
| Energy [step 20] | -2.964454097232413e+01 | -2.964454097232387e+01 | 2.960000000000000e-13 | -2.664535259100376e-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 | -2.428122809577860e-03 | 2.430000000000000e-17 | 1.647987302177967e-17 | PASS |
| X Velocity Atom 1 [step 20] | -4.851461896627719e-03 | -4.851461896627736e-03 | 4.850000000000000e-17 | 1.734723475976807e-17 | PASS |
| X Force Atom 1 [step 10] | -1.591896337508850e+01 | -1.591896337508855e+01 | 1.590000000000000e-13 | 5.329070518200751e-14 | PASS |
| X Force Atom 1 [step 20] | -1.587430653996585e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | 3.552713678800501e-15 | PASS |