Input 08-loewdin.02-intersite.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 0.000000000000000e+00 0.000000000000000e+00 7.930000000000000e-06 0.000000000000000e+00 PASS
Total energy -7.728555560000000e+00 -7.728555660000000e+00 3.860000000000000e-07 1.000000002804313e-07 PASS
Ion-ion energy -7.857800700000000e+00 -7.857800800000000e+00 3.930000000000000e-06 9.999999939225290e-08 PASS
Eigenvalues sum -1.441112000000000e-01 -1.441112000000000e-01 7.210000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 5.752933000000000e-01 5.752933000000000e-01 2.880000000000000e-06 0.000000000000000e+00 PASS
Exchange energy -2.044434680000000e+00 -2.044434680000000e+00 1.020000000000000e-07 -4.440892098500626e-16 PASS
Correlation energy -3.757537900000000e-01 -3.757537900000000e-01 1.880000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.148749000000000e+00 3.148749000000000e+00 1.570000000000000e-05 0.000000000000000e+00 PASS
External energy -1.316650460000000e+00 -1.316650460000000e+00 6.579999999999999e-08 0.000000000000000e+00 PASS
Hubbard energy 2.679382000000000e-02 2.679382000000000e-02 1.340000000000000e-07 -3.469446951953614e-18 PASS
U 3p Si1 8.893900000000000e-02 8.893900000000000e-02 4.450000000000000e-05 0.000000000000000e+00 PASS
U 3p Si2 8.893900000000000e-02 8.893900000000000e-02 4.450000000000000e-05 0.000000000000000e+00 PASS
V 3p-3p 5.618200000000000e-02 5.618200000000000e-02 2.810000000000000e-05 0.000000000000000e+00 PASS
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