Input 42-full_potential_anc.03-sf-zora.inp

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Total energy -5.058411700000000e-01 -5.058411700000000e-01 5.060000000000000e-15 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.058411700000000e-01 -5.058411700000000e-01 5.060000000000000e-15 0.000000000000000e+00 PASS
Hartree energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 5.193680500000000e-01 5.193680500000000e-01 2.600000000000000e-09 0.000000000000000e+00 PASS
External energy -1.025209230000000e+00 -1.025209220000000e+00 5.130000000000000e-08 -9.999999939225290e-09 PASS
Eigenvalue 1 -5.058410000000000e-01 -5.058410000000000e-01 2.530000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -5.058410000000000e-01 -5.058410000000000e-01 2.530000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -9.170200000000001e-02 -9.170300000000001e-02 4.590000000000000e-05 1.000000000001000e-06 PASS
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