Input 09-basis_from_states.03-intersite.inp

Commits > Commit 995bec41f97239ed4859b75e5397558b96cd16ab > Run spack_foss-2023a_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 8.000000000000001e-05 0.000000000000000e+00 PASS
Total k-points 1.000000000000000e+00 1.000000000000000e+00 8.000000000000001e-05 0.000000000000000e+00 PASS
Total energy -4.175832409000000e+01 -4.175832407999999e+01 2.090000000000000e-07 -1.000000793283107e-08 PASS
Ion-ion energy -2.249518607000000e+01 -2.249518607000000e+01 1.120000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.379824205000000e+01 -1.379824204000000e+01 6.900000000000000e-08 -1.000000082740371e-08 PASS
Hartree energy 1.213560690000000e+01 1.213560690000000e+01 6.070000000000000e-07 1.776356839400250e-15 PASS
Exchange energy -5.569350770000000e+00 -5.569350770000000e+00 2.780000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -5.665268600000000e-01 -5.665268600000000e-01 2.830000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.664367382000000e+01 3.664367382000000e+01 3.660000000000000e-13 -7.105427357601002e-15 PASS
External energy -5.943313511000000e+01 -5.943313511000000e+01 2.970000000000000e-07 0.000000000000000e+00 PASS
Hubbard energy -2.473405400000000e+00 -2.473405400000000e+00 1.240000000000000e-06 0.000000000000000e+00 PASS
U states 7.574790000000000e-01 7.574790000000000e-01 3.790000000000000e-05 0.000000000000000e+00 PASS
V states 6.883200000000000e-02 6.883200000000000e-02 3.440000000000000e-05 0.000000000000000e+00 PASS
V states 6.880000000000000e-02 6.880000000000000e-02 3.440000000000000e-05 0.000000000000000e+00 PASS
V states 6.888800000000000e-02 6.888800000000000e-02 3.440000000000000e-05 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 1.999155220000000e+00 1.999155220000000e+00 1.000000000000000e-07 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d5 1.999155040000000e+00 1.999155040000000e+00 1.000000000000000e-07 0.000000000000000e+00 PASS
k-point 1 (x) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (y) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
k-point 1 (z) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -2.309145000000000e+00 -2.309145000000000e+00 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -2.309143000000000e+00 -2.309143000000000e+00 1.150000000000000e-05 -4.440892098500626e-16 PASS
Eigenvalue 4 -2.702250000000000e-01 -2.702250000000000e-01 1.350000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 5 5.970690000000000e-01 5.970690000000000e-01 2.990000000000000e-05 0.000000000000000e+00 PASS
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