Input 19-td_move_ions.03-td_restart.inp

Commits > Commit b7dcc99023940be2b83de00317ffa33e598f3f55 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 15] -2.964474538961824e+01 -2.964474538961837e+01 2.960000000000000e-13 1.350031197944190e-13 PASS
Energy [step 20] -2.964503220053309e+01 -2.964503220053346e+01 4.010000000000000e-13 3.659295089164516e-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 2.341876692568690e-17 PASS
X Velocity Atom 1 [step 40] -9.667898945156399e-03 -9.667898945156423e-03 9.670000000000000e-17 2.428612866367530e-17 PASS
X Force Atom 1 [step 30] -1.580386417602336e+01 -1.580386417602335e+01 1.580000000000000e-13 -7.105427357601002e-15 PASS
X Force Atom 1 [step 40] -1.570779273623163e+01 -1.570779273623162e+01 1.570000000000000e-13 -8.881784197001252e-15 PASS
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