Input 42-full_potential_anc.01-gs.inp

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -5.057983800000000e-01 -5.057983800000000e-01 2.530000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.057983800000000e-01 -5.057983800000000e-01 2.530000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 5.197918000000000e-01 5.197918000000000e-01 2.600000000000000e-06 0.000000000000000e+00 PASS
External energy -1.025590190000000e+00 -1.025590190000000e+00 5.130000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue 1 -5.057980000000000e-01 -5.057980000000000e-01 2.530000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 2 -8.852699999999999e-02 -8.852500000000001e-02 4.430000000000000e-05 -1.999999999988122e-06 PASS
Eigenvalue 3 -5.544800000000000e-02 -5.544500000000000e-02 2.770000000000000e-05 -2.999999999996061e-06 PASS
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