Input 04-lithium.01-ground_state.inp

Commits > Commit 4eed2c655b9f478fca43a397c5feb863f7436add > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Total energy -4.178845430000000e+00 -4.178845955000000e+00 8.500000000000000e-07 5.249999999179522e-07 PASS
Eigenvalues -1.739076960000000e+00 -1.739077000000000e+00 8.700000000000000e-06 3.999999997894577e-08 PASS
Hartree 2.706537490000000e+00 2.706538100000000e+00 8.899999999999999e-07 -6.099999998454564e-07 PASS
Int[n*v_xc] -1.309725140000000e+00 -1.309725510000000e+00 1.000000000000000e-06 3.699999999717818e-07 PASS
Exchange -1.002376760000000e+00 -1.002377180000000e+00 1.000000000000000e-06 4.200000001119975e-07 PASS
Correlation -4.057936000000000e-02 -4.057932000000000e-02 1.000000000000000e-06 -3.999999999976245e-08 PASS
Kinetic 5.869307700000000e-01 5.869315500000000e-01 1.000000000000000e-06 -7.799999999225093e-07 PASS
External -6.429358040000000e+00 -6.429358890000000e+00 1.400000000000000e-06 8.499999992750418e-07 PASS
Dipole -2.435740000000000e-07 0.000000000000000e+00 5.000000000000000e-06 -2.435740000000000e-07 PASS
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