Input 28-carbon_big_box.01-ground_state.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_omp_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.016391275000000e+01 -1.016393580000000e+01 1.000000000000000e-04 2.305000000113466e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -9.213231980000000e+00 -9.213246620000000e+00 1.000000000000000e-04 1.463999999984367e-05 PASS
Hartree energy 1.067930460000000e+00 1.067941250000000e+00 1.000000000000000e-04 -1.079000000014929e-05 PASS
Int[n*v_xc] -5.025650000000000e-01 -5.025749300000000e-01 1.000000000000000e-04 9.929999999935823e-06 PASS
Exchange energy -3.067801600000000e-01 -3.067869100000000e-01 1.000000000000000e-04 6.749999999999812e-06 PASS
Correlation energy -7.853515000000000e-02 -7.853594999999999e-02 1.000000000000000e-04 7.999999999952490e-07 PASS
Kinetic energy 1.508176800000000e-01 1.508257000000000e-01 1.000000000000000e-04 -8.019999999997474e-06 PASS
External energy -1.099734546000000e+01 -1.099738571000000e+01 1.000000000000000e-04 4.024999999963086e-05 PASS
Eigenvalue [1up] -4.545933000000000e+00 -4.545943000000000e+00 1.000000000000000e-04 1.000000000050960e-05 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4down] -3.501200000000000e-02 -3.500600000000000e-02 1.000000000000000e-04 -5.999999999999062e-06 PASS
Occupation [4down] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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