Input 19-td_move_ions.03-td_restart.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
Energy [step 15] -2.964474558355823e+01 -2.964474558355800e+01 1.480000000000000e-12 -2.309263891220326e-13 PASS
Energy [step 20] -2.964503239906161e+01 -2.964503239906140e+01 1.480000000000000e-12 -2.060573933704291e-13 PASS
X Coordinate Atom 1 [step 30] -2.649896981154232e-01 -2.649896981154230e-01 1.320000000000000e-14 -1.665334536937735e-16 PASS
X Coordinate Atom 1 [step 40] -2.653008990442349e-01 -2.653008990442350e-01 1.330000000000000e-15 5.551115123125783e-17 PASS
X Velocity Atom 1 [step 30] -7.266026786240491e-03 -7.266026786240481e-03 3.630000000000000e-16 -1.040834085586084e-17 PASS
X Velocity Atom 1 [step 40] -9.667899731334608e-03 -9.667899731334591e-03 4.830000000000000e-17 -1.734723475976807e-17 PASS
X Force Atom 1 [step 30] -1.580386546612298e+01 -1.580386546611800e+01 7.900000000000000e-12 -4.977351863999502e-12 PASS
X Force Atom 1 [step 40] -1.570779402524339e+01 -1.570779402524340e+01 1.600000000000000e-13 3.552713678800501e-15 PASS
Compare to other inputs