Input 14-fullerene_unpacked.01-gs.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_cmake: [foss2022a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ion-ion energy 3.706617719650000e+03 3.706617719650000e+03 1.850000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -1.376144433600000e+02 -1.376144430000000e+02 2.130000000000000e-06 -3.600000013648241e-07 PASS
Exchange energy -9.198639590000001e+01 -9.198639570000000e+01 4.600000000000000e-06 -2.000000023372195e-07 PASS
Correlation energy -1.326966059000000e+01 -1.326966058000000e+01 7.700000000000000e-08 -1.000000082740371e-08 PASS
Kinetic energy 2.253718787400000e+02 2.253718767400000e+02 9.969999999999999e-06 1.999999994950485e-06 PASS
External energy -8.134092160920000e+03 -8.134092172240000e+03 2.120000000000000e-05 1.131999943027040e-05 PASS
Eigenvalue 10 -6.567750000000000e-01 -6.567760000000000e-01 3.280000000000000e-05 1.000000000028756e-06 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 -2.963720000000000e-01 -2.963710000000000e-01 1.480000000000000e-05 -1.000000000028756e-06 PASS
Eigenvalue 60 -2.250340000000000e-01 -2.250330000000000e-01 1.130000000000000e-05 -1.000000000001000e-06 PASS
Eigenvalue 70 -1.692230000000000e-01 -1.692220000000000e-01 8.460000000000000e-06 -1.000000000001000e-06 PASS
Eigenvalue 80 -1.584160000000000e-01 -1.584150000000000e-01 7.920000000000000e-06 -1.000000000001000e-06 PASS
Eigenvalue 90 -7.920500000000000e-02 -7.920300000000001e-02 3.960000000000000e-05 -1.999999999988122e-06 PASS
Eigenvalue 100 -6.398000000000000e-02 -6.397899999999999e-02 3.200000000000000e-05 -1.000000000001000e-06 PASS
Eigenvalue 110 7.529000000000000e-03 7.530000000000000e-03 3.770000000000000e-04 -1.000000000000133e-06 PASS
Eigenvalue 130 1.988150000000000e-01 1.988170000000000e-01 9.940000000000000e-06 -2.000000000002000e-06 PASS
Total energy -3.184217010400000e+02 -3.184216894050000e+02 7.430000000000000e-05 -1.163500002121509e-05 PASS
Eigenvalues sum -6.846083355000000e+01 -6.846081588499999e+01 7.169999999999999e-05 -1.766500001565419e-05 PASS
Hartree energy 3.988936974010000e+03 3.988936987400000e+03 2.030000000000000e-05 -1.339000027655857e-05 PASS
Eigenvalue 120 5.820800000000000e-02 5.820800000000001e-02 2.910000000000000e-05 -6.938893903907228e-18 PASS
Compare to other inputs