Input 19-td_move_ions.03-td_restart.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cmake: [foss2022a-mpi, foss-min-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] | -2.964503220053325e+01 | -2.964503220053346e+01 | 4.010000000000000e-13 | 2.096101070492296e-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] | -7.266026196629936e-03 | -7.266026196629959e-03 | 7.270000000000000e-17 | 2.255140518769849e-17 | PASS |
| X Velocity Atom 1 [step 40] | -9.667898945156404e-03 | -9.667898945156423e-03 | 9.670000000000000e-17 | 1.908195823574488e-17 | PASS |
| X Force Atom 1 [step 30] | -1.580386417602337e+01 | -1.580386417602335e+01 | 1.580000000000000e-13 | -1.776356839400250e-14 | PASS |
| X Force Atom 1 [step 40] | -1.570779273623159e+01 | -1.570779273623162e+01 | 1.570000000000000e-13 | 2.664535259100376e-14 | PASS |