Input 07-sic.01-gs.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.079666486000000e+01 -2.079684332000000e+01 2.940000000000000e-04 1.784600000007686e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.357426700000000e+00 -5.357531500000000e+00 1.350000000000000e-04 1.047999999999050e-04 PASS
Hartree energy 1.803555370000000e+01 1.803583342000000e+01 3.340000000000000e-04 -2.797199999982070e-04 PASS
Int[n*v_xc] -5.878808820000000e+00 -5.879242529999999e+00 4.370000000000000e-04 4.337099999993654e-04 PASS
Exchange energy -3.282493280000000e+00 -3.282713600000000e+00 2.540000000000000e-04 2.203199999999406e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.815648190000000e+00 7.815781420000000e+00 1.470000000000000e-04 -1.332299999994291e-04 PASS
External energy -4.336538437000000e+01 -4.336579996000000e+01 4.570000000000000e-04 4.155900000029078e-04 PASS
Eigenvalue 1 -1.051603000000000e+00 -1.051616000000000e+00 1.430000000000000e-05 1.299999999981871e-05 PASS
Eigenvalue 2 -5.424200000000000e-01 -5.424040000000000e-01 2.710000000000000e-05 -1.600000000001600e-05 PASS
Eigenvalue 3 -5.423450000000000e-01 -5.423710000000000e-01 3.300000000000000e-05 2.600000000008151e-05 PASS
Eigenvalue 4 -5.423450000000000e-01 -5.423660000000000e-01 2.710000000000000e-05 2.100000000004876e-05 PASS
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