Input 14-fullerene_unpacked.01-gs.inp

Commits > Commit 1f10c93c74388b17aea6526c581521be8cd6aa14 > Run cmake_foss_2022a_full_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 -3.184210516400000e+02 -3.184209376000000e+02 1.400000000000000e-04 -1.140399999712827e-04 PASS
Ion-ion energy 3.706617719650000e+03 3.706617719650000e+03 1.850000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -6.846068986000000e+01 -6.846060093000000e+01 2.500000000000000e-04 -8.893000000398388e-05 PASS
Hartree energy 3.988936437700000e+03 3.988936413230000e+03 2.750000000000000e-05 2.447000042593572e-05 PASS
Int[n*v_xc] -1.376143171100000e+02 -1.376143173200000e+02 3.120000000000000e-06 2.100000244809053e-07 PASS
Exchange energy -9.198630442000000e+01 -9.198630448000000e+01 2.160000000000000e-06 6.000000496442226e-08 PASS
Correlation energy -1.326965642000000e+01 -1.326965642500000e+01 9.350000000000000e-08 5.000000413701855e-09 PASS
Kinetic energy 2.253708487100000e+02 2.253708492800000e+02 1.270000000000000e-05 -5.700000258457294e-07 PASS
External energy -8.134090048500000e+03 -8.134090046159999e+03 5.510000000000000e-05 -2.340000719414093e-06 PASS
Eigenvalue 10 -6.567760000000000e-01 -6.567760000000000e-01 3.280000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 20 -5.725500000000000e-01 -5.725500000000000e-01 2.860000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 30 -5.056710000000000e-01 -5.056710000000000e-01 2.530000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 40 -3.932440000000000e-01 -3.932440000000000e-01 1.970000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 50 -2.963710000000000e-01 -2.963710000000000e-01 1.480000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 60 -2.250330000000000e-01 -2.250330000000000e-01 1.130000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 70 -1.692220000000000e-01 -1.692220000000000e-01 8.460000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 80 -1.584150000000000e-01 -1.584150000000000e-01 7.920000000000000e-06 0.000000000000000e+00 PASS
Eigenvalue 90 -7.920300000000000e-02 -7.920300000000001e-02 3.960000000000000e-05 1.387778780781446e-17 PASS
Eigenvalue 100 -6.397899999999999e-02 -6.397899999999999e-02 3.200000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 110 7.530000000000000e-03 7.530000000000000e-03 3.770000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 120 5.821000000000000e-02 5.821050000000000e-02 5.500000000000000e-07 -5.000000000005000e-07 PASS
Eigenvalue 130 1.988170000000000e-01 1.988170000000000e-01 9.940000000000000e-06 0.000000000000000e+00 PASS
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