Input 19-td_move_ions.02-td.inp
Commits >
Commit f4bc596bdcf3afff33b833944576bfd5457df1bc >
Run foss-serial-debug: [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] | -2.428122809577842e-03 | -2.428122809577864e-03 | 2.550000000000000e-17 | 2.168404344971009e-17 | PASS |
| X Velocity Atom 1 [step 20] | -4.851461896627714e-03 | -4.851461896627736e-03 | 4.850000000000000e-17 | 2.168404344971009e-17 | PASS |
| X Force Atom 1 [step 10] | -1.591896337508847e+01 | -1.591896337508855e+01 | 1.590000000000000e-13 | 8.171241461241152e-14 | PASS |
| X Force Atom 1 [step 20] | -1.587430653996585e+01 | -1.587430653996585e+01 | 1.590000000000000e-13 | 3.552713678800501e-15 | PASS |