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

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Total energy -5.058410500000000e-01 -5.058410500000000e-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 -5.058410500000000e-01 -5.058410500000000e-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 5.194449100000000e-01 5.194449100000000e-01 2.600000000000000e-07 0.000000000000000e+00 PASS
External energy -1.025285960000000e+00 -1.025285960000000e+00 5.130000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue 1 -5.058410000000000e-01 -5.058410000000000e-01 2.530000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -9.170300000000001e-02 -9.170300000000001e-02 4.590000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -9.170200000000001e-02 -9.170200000000001e-02 4.590000000000000e-05 0.000000000000000e+00 PASS
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