Input 19-td_move_ions.03-td_restart.inp
Commits >
Commit 57f8ca8d342504024fed98c8f4356f69f5870627 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 15] | -2.964474538961845e+01 | -2.964474538961837e+01 | 2.960000000000000e-13 | -8.171241461241152e-14 | PASS |
| Energy [step 20] | -2.964503220053324e+01 | -2.964503220053346e+01 | 4.010000000000000e-13 | 2.167155344068306e-13 | PASS |
| X Coordinate Atom 1 [step 30] | -2.649896980829333e-01 | -2.649896980829332e-01 | 2.650000000000000e-15 | -5.551115123125783e-17 | PASS |
| X Coordinate Atom 1 [step 40] | -2.653008989864650e-01 | -2.653008989864650e-01 | 2.650000000000000e-15 | -5.551115123125783e-17 | PASS |
| X Velocity Atom 1 [step 30] | -7.266026196629955e-03 | -7.266026196629959e-03 | 7.270000000000000e-17 | 3.469446951953614e-18 | PASS |
| X Velocity Atom 1 [step 40] | -9.667898945156425e-03 | -9.667898945156423e-03 | 9.670000000000000e-17 | -1.734723475976807e-18 | PASS |
| X Force Atom 1 [step 30] | -1.580386417602338e+01 | -1.580386417602335e+01 | 1.580000000000000e-13 | -3.019806626980426e-14 | PASS |
| X Force Atom 1 [step 40] | -1.570779273623162e+01 | -1.570779273623162e+01 | 1.570000000000000e-13 | 3.552713678800501e-15 | PASS |