Input 42-full_potential_anc.02-sc-zora.inp

Commits > Commit f72050fe95608e153e1887ef05d1ad42dc082fde > Run foss_cmake: [foss2022a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Total energy -5.058412400000000e-01 -5.058410500000000e-01 2.530000000000000e-07 -1.899999999555035e-07 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.058412400000000e-01 -5.058410500000000e-01 2.530000000000000e-07 -1.899999999555035e-07 PASS
Hartree energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 5.195693100000000e-01 5.195693100000000e-01 5.200000000000000e-15 0.000000000000000e+00 PASS
External energy -1.025410550000000e+00 -1.025410550000000e+00 1.030000000000000e-14 2.220446049250313e-16 PASS
Eigenvalue 1 -5.058410000000000e-01 -5.058410000000000e-01 2.530000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -9.169700000000000e-02 -9.170300000000001e-02 4.590000000000000e-05 6.000000000006001e-06 PASS
Eigenvalue 3 -9.168600000000000e-02 -9.170200000000001e-02 4.590000000000000e-05 1.600000000000212e-05 PASS
Compare to other inputs