Input 42-full_potential_anc.04-fr-zora.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_intel-2023a_serial_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 -5.058411800000000e-01 -5.058411800000000e-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 -5.058411800000000e-01 -5.058411800000000e-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 5.193694300000000e-01 5.193694300000000e-01 2.600000000000000e-07 0.000000000000000e+00 PASS
External energy -1.025210610000000e+00 -1.025210600000000e+00 5.130000000000000e-07 -1.000000016126990e-08 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 -9.169900000000000e-02 -9.169900000000000e-02 4.580000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs