Input 40-evo.02-par_states.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 3.130000000000000e-05 0.000000000000000e+00 PASS
Total energy -1.650657900000000e-01 -1.650657900000000e-01 8.249999999999999e-09 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -6.254331000000000e-02 -6.254331000000000e-02 3.130000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 1.489657000000000e-01 1.489656600000000e-01 7.450000000000000e-08 4.000000000670134e-08 PASS
Int[n*v_xc] -1.937192700000000e-01 -1.937192300000000e-01 9.690000000000000e-08 -4.000000000670134e-08 PASS
Exchange energy -1.309138800000000e-01 -1.309138500000000e-01 6.550000000000000e-08 -3.000000001196490e-08 PASS
Correlation energy -1.636217000000000e-02 -1.636217000000000e-02 1.640000000000000e-16 3.469446951953614e-18 PASS
Kinetic energy 1.590440500000000e-01 1.590440700000000e-01 7.950000000000000e-08 -2.000000001722846e-08 PASS
External energy -3.257994600000000e-01 -3.257994600000000e-01 1.630000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1] -6.254300000000000e-02 -6.254400000000000e-02 3.130000000000000e-05 1.000000000001000e-06 PASS
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