Input 10-helium_upf.03-gs_filter_bsb.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2023a_valgrind

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.842857300000000e+00 -2.842852620000000e+00 5.000000000000000e-06 -4.679999999979145e-06 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 5.000000000000000e-06 0.000000000000000e+00 PASS
Eigenvalues sum -1.145097660000000e+00 -1.145094340000000e+00 5.000000000000000e-06 -3.320000000028855e-06 PASS
Hartree energy 1.984577640000000e+00 1.984576070000000e+00 5.000000000000000e-06 1.570000000006289e-06 PASS
Int[n*v_xc] -1.306986530000000e+00 -1.306985590000000e+00 5.000000000000000e-06 -9.400000000603370e-07 PASS
Exchange energy -9.745587400000000e-01 -9.745580300000000e-01 5.000000000000000e-06 -7.100000000148654e-07 PASS
Correlation energy -4.560979000000000e-02 -4.560977000000000e-02 5.000000000000000e-06 -1.999999999641178e-08 PASS
Kinetic energy 2.512916150000000e+00 2.512913080000000e+00 5.000000000000000e-06 3.069999999993911e-06 PASS
External energy -6.320181900000000e+00 -6.320178080000000e+00 5.000000000000000e-06 -3.819999999876700e-06 PASS
Eigenvalue 1 -5.725490000000000e-01 -5.725470000000000e-01 5.000000000000000e-06 -1.999999999946489e-06 PASS
z 2.000000000000000e+00 2.000000000000000e+00 5.000000000000000e-06 0.000000000000000e+00 PASS
z valence 2.000000000000000e+00 2.000000000000000e+00 5.000000000000000e-06 0.000000000000000e+00 PASS
l max 0.000000000000000e+00 0.000000000000000e+00 5.000000000000000e-06 0.000000000000000e+00 PASS
l loc 0.000000000000000e+00 0.000000000000000e+00 5.000000000000000e-06 0.000000000000000e+00 PASS
kbc 0.000000000000000e+00 0.000000000000000e+00 5.000000000000000e-06 0.000000000000000e+00 PASS
rcmax 0.000000000000000e+00 0.000000000000000e+00 5.000000000000000e-06 0.000000000000000e+00 PASS
potential r 2 3.125000000000000e-03 3.125000000000000e-03 5.000000000000000e-06 0.000000000000000e+00 PASS
potential value 2 -6.236086810000000e+00 -6.236086810000000e+00 5.000000000000000e-06 0.000000000000000e+00 PASS
potential r 50 1.008076200000000e-02 1.008076200000000e-02 1.100000000000000e-04 0.000000000000000e+00 PASS
potential value 50 -6.234236370000000e+00 -6.234236370000000e+00 4.000000000000000e-07 0.000000000000000e+00 PASS
potential r 100 3.414524000000000e-02 3.414524000000000e-02 4.000000000000000e-07 0.000000000000000e+00 PASS
potential value 100 -6.212829580000000e+00 -6.212829580000000e+00 4.000000000000000e-07 0.000000000000000e+00 PASS
potential r 200 3.917452960000000e-01 3.917452960000000e-01 4.000000000000000e-07 0.000000000000000e+00 PASS
potential value 200 -3.710775410000000e+00 -3.710775410000000e+00 4.000000000000000e-07 0.000000000000000e+00 PASS
potential r 300 4.494458880000000e+00 4.494458880000000e+00 4.000000000000000e-07 0.000000000000000e+00 PASS
potential value 300 -5.966655700000000e-04 -5.966655700000000e-04 4.000000000000000e-07 0.000000000000000e+00 PASS
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