Input 28-carbon_big_box.01-ground_state.inp

Commits > Commit babc485c55a2119a415aa56305cb49f398154cb7 > Run spack_foss-2022a_mpi_debug

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.016394176000000e+01 -1.016393580000000e+01 1.000000000000000e-04 -5.959999999305410e-06 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -9.213260999999999e+00 -9.213246620000000e+00 1.000000000000000e-04 -1.437999999964745e-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 -1.099737447000000e+01 -1.099738571000000e+01 1.000000000000000e-04 1.123999999919079e-05 PASS
Eigenvalue [1up] -4.545948000000000e+00 -4.545943000000000e+00 1.000000000000000e-04 -4.999999999810711e-06 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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