Input 39-adsic.02-polarized.inp

Commits > Commit f1dbe11076ccb3bb542605fe66566061d8720041 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.640000000000000e-01 0.000000000000000e+00 PASS
Total energy -2.897328080000000e+00 -2.897328080000000e+00 1.450000000000000e-07 4.440892098500626e-16 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.882278020000000e+00 -1.882278020000000e+00 9.410000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 2.044485860000000e+00 2.044485860000000e+00 1.020000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -2.109224280000000e+00 -2.109224280000000e+00 1.050000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.022242930000000e+00 -1.022242930000000e+00 5.110000000000000e-08 0.000000000000000e+00 PASS
Correlation energy -5.754556000000000e-02 -5.754556000000000e-02 2.880000000000000e-07 -6.938893903907228e-18 PASS
Kinetic energy 2.756452120000000e+00 2.756452120000000e+00 1.380000000000000e-07 4.440892098500626e-16 PASS
External energy -6.618477660000000e+00 -6.618477660000000e+00 3.310000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1 - up] -9.411389999999999e-01 -9.411389999999999e-01 4.710000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2 - dn] -9.640600000000001e-02 -9.640600000000001e-02 4.820000000000000e-05 0.000000000000000e+00 PASS
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