Input 19-td_move_ions.03-td_restart.inp

Commits > Commit 0a2b0bf36feedeffb58bf70ad5882092a0f43b8a > Run foss-cmake-zen4: [foss2023a-serial, foss-min]

Matches

Name Value Reference Precision Difference Status
Energy [step 15] -2.964474538961841e+01 -2.964474538961837e+01 2.960000000000000e-13 -3.552713678800501e-14 PASS
Energy [step 20] -2.964503220053379e+01 -2.964503220053346e+01 4.010000000000000e-13 -3.304023721284466e-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 -5.551115123125783e-17 PASS
X Velocity Atom 1 [step 30] -7.266026196629957e-03 -7.266026196629959e-03 7.270000000000000e-17 1.734723475976807e-18 PASS
X Velocity Atom 1 [step 40] -9.667898945156427e-03 -9.667898945156423e-03 9.670000000000000e-17 -3.469446951953614e-18 PASS
X Force Atom 1 [step 30] -1.580386417602340e+01 -1.580386417602335e+01 1.580000000000000e-13 -4.618527782440651e-14 PASS
X Force Atom 1 [step 40] -1.570779273623165e+01 -1.570779273623162e+01 1.570000000000000e-13 -3.197442310920451e-14 PASS
Compare to other inputs