Input 06-caetrs.02-kick.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
Energy [step 1] -1.058495024056698e+01 -1.058495024056696e+01 1.060000000000000e-13 -1.776356839400250e-14 PASS
Energy [step 5] -1.042955032652507e+01 -1.042955032652510e+01 5.210000000000000e-13 2.664535259100376e-14 PASS
Energy [step 10] -1.042953043332983e+01 -1.042953043332980e+01 5.210000000000000e-13 -2.842170943040401e-14 PASS
Energy [step 15] -1.042951704575812e+01 -1.042951704575810e+01 5.210000000000000e-13 -1.953992523340276e-14 PASS
Energy [step 20] -1.042950992989120e+01 -1.042950992989120e+01 5.210000000000000e-14 -1.776356839400250e-15 PASS
Dipole [step 1] 1.561251128379126e-15 1.780638116610150e-16 6.600000000000000e-15 1.383187316718111e-15 PASS
Dipole [step 5] -7.296268646591264e-01 -7.296268646591400e-01 3.650000000000000e-14 1.354472090042691e-14 PASS
Dipole [step 10] -1.339614999322739e+00 -1.339614999322740e+00 1.100000000000000e-14 1.110223024625157e-15 PASS
Dipole [step 15] -1.834337869774240e+00 -1.834337869774242e+00 1.830000000000000e-14 1.776356839400250e-15 PASS
Dipole [step 20] -2.215787801056109e+00 -2.215787801056110e+00 1.110000000000000e-14 1.332267629550188e-15 PASS
Compare to other inputs