Input 14-fullerene_unpacked.01-gs.inp

Commits > Commit f4bc596bdcf3afff33b833944576bfd5457df1bc > Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]

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] -1.376144431200000e+02 -1.376144430000000e+02 4.690000000000000e-06 -1.200000099288445e-07 PASS
Exchange energy -9.198639573000000e+01 -9.198639570000000e+01 4.600000000000000e-06 -2.999999537678377e-08 PASS
Correlation energy -1.326966059000000e+01 -1.326966058000000e+01 1.650000000000000e-07 -1.000000082740371e-08 PASS
Kinetic energy 2.253718769700000e+02 2.253718767400000e+02 2.030000000000000e-05 2.299999835031485e-07 PASS
External energy -8.134092185970000e+03 -8.134092172240000e+03 6.310000000000000e-05 -1.373000031890115e-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 -2.963710000000000e-01 -2.963710000000000e-01 1.480000000000000e-05 0.000000000000000e+00 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 -7.920400000000000e-02 -7.920300000000001e-02 3.960000000000000e-05 -9.999999999871223e-07 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 -3.184216933400000e+02 -3.184216894050000e+02 7.430000000000000e-05 -3.934999995180988e-06 PASS
Eigenvalues sum -6.846079915999999e+01 -6.846081588499999e+01 7.169999999999999e-05 1.672499999472166e-05 PASS
Hartree energy 3.988937000650000e+03 3.988936987400000e+03 4.670000000000000e-05 1.324999948337791e-05 PASS
Eigenvalue 120 5.820900000000000e-02 5.820800000000001e-02 2.910000000000000e-05 9.999999999871223e-07 PASS
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