Input 12-forces.01-N2_gs.inp

Commits > Commit a4341ac9f169107ec4cef5019cc6269df7c401ac > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.983280613000000e+01 -1.983280613000000e+01 9.920000000000000e-08 -3.552713678800501e-15 PASS
Force 3.186355770000000e-01 3.186355770000000e-01 1.590000000000000e-08 0.000000000000000e+00 PASS
Force Ion-ion -3.429355280000000e+00 -3.429355280000000e+00 1.710000000000000e-07 0.000000000000000e+00 PASS
Force Local 3.224262090000000e+00 3.224262090000000e+00 1.610000000000000e-07 -4.440892098500626e-16 PASS
Force NL 5.237287580000000e-01 5.237287580000000e-01 1.000000000000000e-08 0.000000000000000e+00 PASS
Force SCF 1.147459760000000e-08 1.147459600000000e-08 4.750000000000000e-14 1.600000000510034e-15 PASS
Compare to other inputs