Input 42-full_potential_anc.01-gs.inp

Commits > Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a > Run foss_cuda_autotools: [foss2022a-cuda-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 -8.830200000000001e-02 -8.830200000000001e-02 4.420000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -5.526800000000000e-02 -5.526800000000000e-02 5.530000000000000e-16 0.000000000000000e+00 PASS
Compare to other inputs