Input 19-td_move_ions.03-td_restart.inp
Commits >
Commit 0a2b0bf36feedeffb58bf70ad5882092a0f43b8a >
Run intel_omp_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 15] | -2.964474538961833e+01 | -2.964474538961837e+01 | 2.960000000000000e-13 | 3.907985046680551e-14 | PASS |
| Energy [step 20] | -2.964503220053328e+01 | -2.964503220053346e+01 | 4.010000000000000e-13 | 1.847411112976260e-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] | -7.266026196629930e-03 | -7.266026196629959e-03 | 7.270000000000000e-17 | 2.862293735361732e-17 | PASS |
| X Velocity Atom 1 [step 40] | -9.667898945156400e-03 | -9.667898945156423e-03 | 9.670000000000000e-17 | 2.255140518769849e-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] | -1.570779273623165e+01 | -1.570779273623162e+01 | 1.570000000000000e-13 | -2.486899575160351e-14 | PASS |