Input 12-intersite_spinors.01-Na2_gs.inp

Commits > Commit 7ddcca10159cfd3a5f031627bc95daf6cfe3e221 > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -3.350166500000000e-01 -3.350210300000000e-01 1.000000000000000e-04 4.379999999970519e-06 PASS
Ion-ion energy 1.666666700000000e-01 1.666666700000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -3.154509800000000e-01 -3.154550900000000e-01 1.000000000000000e-04 4.110000000001612e-06 PASS
Hartree energy 4.189201500000000e-01 4.189202900000000e-01 1.000000000000000e-04 -1.399999999818213e-07 PASS
Exchange energy -2.429765900000000e-01 -2.429766000000000e-01 1.000000000000000e-04 9.999999994736442e-09 PASS
Correlation energy -3.149076000000000e-02 -3.149076000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 2.367430200000000e-01 2.367431800000000e-01 1.000000000000000e-04 -1.599999999990498e-07 PASS
External energy -9.049766700000000e-01 -9.049814000000000e-01 1.000000000000000e-04 4.730000000008339e-06 PASS
Hubbard energy 2.209754000000000e-02 2.209760000000000e-02 1.000000000000000e-04 -5.999999999964367e-08 PASS
Ueff 3d Na1 1.973910000000000e-01 1.973910000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Ueff 3d Na2 1.973910000000000e-01 1.973910000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
V Na1-Na2 4.454300000000000e-02 4.454300000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs