Input 09-basis_from_states.03-intersite.inp

Commits > Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 > Run foss-cmake-zen4: [foss2023a-serial, foss-full]

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 -4.175844293000000e+01 -4.175844293000000e+01 2.090000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy -2.249518607000000e+01 -2.249518607000000e+01 1.120000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -1.379889412000000e+01 -1.379889412000000e+01 6.900000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 1.213550366000000e+01 1.213550366000000e+01 6.069999999999999e-08 0.000000000000000e+00 PASS
Exchange energy -5.569326060000000e+00 -5.569326119999999e+00 2.780000000000000e-07 5.999999963535174e-08 PASS
Correlation energy -5.665260600000001e-01 -5.665260600000001e-01 2.830000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 3.664340894000000e+01 3.664340886000000e+01 1.830000000000000e-07 7.999999951380232e-08 PASS
External energy -5.943246370000000e+01 -5.943246370000001e+01 2.970000000000000e-06 7.105427357601002e-15 PASS
Hubbard energy -2.473853870000000e+00 -2.473853870000000e+00 1.240000000000000e-07 0.000000000000000e+00 PASS
U states 7.574760000000000e-01 7.574790000000000e-01 3.790000000000000e-05 -2.999999999975245e-06 PASS
V states 6.862400000000000e-02 6.862400000000000e-02 6.860000000000000e-16 0.000000000000000e+00 PASS
V states 6.891899999999999e-02 6.891899999999999e-02 3.450000000000000e-05 0.000000000000000e+00 PASS
V states 6.860900000000000e-02 6.860900000000000e-02 6.860000000000000e-16 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d4 1.999155250000000e+00 1.999155250000000e+00 1.000000000000000e-07 0.000000000000000e+00 PASS
Occupation Ni2 up-down 3d5 1.999154930000000e+00 1.999154940000000e+00 1.000000000000000e-07 -9.999999939225290e-09 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 -2.309253000000000e+00 -2.309253000000000e+00 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 2 -2.309252000000000e+00 -2.309252000000000e+00 1.150000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -2.702240000000000e-01 -2.702250000000000e-01 1.350000000000000e-05 9.999999999732445e-07 PASS
Eigenvalue 5 5.970690000000000e-01 5.970690000000000e-01 2.990000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs