Input 19-td_move_ions.03-td_restart.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_min_autotools: [foss2022a-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
Compare to other inputs