Input 19-td_move_ions.03-td_restart.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 15] | -2.964474538961845e+01 | -2.964474538961837e+01 | 2.960000000000000e-13 | -7.815970093361102e-14 | PASS |
| Energy [step 20] | -2.964503220053327e+01 | -2.964503220053346e+01 | 4.010000000000000e-13 | 1.918465386552271e-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 | 0.000000000000000e+00 | PASS |
| X Velocity Atom 1 [step 30] | -7.266026196629929e-03 | -7.266026196629959e-03 | 7.270000000000000e-17 | 3.035766082959412e-17 | PASS |
| X Velocity Atom 1 [step 40] | -9.667898945156395e-03 | -9.667898945156423e-03 | 9.670000000000000e-17 | 2.775557561562891e-17 | 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] | -1.570779273623159e+01 | -1.570779273623162e+01 | 1.570000000000000e-13 | 2.664535259100376e-14 | PASS |