Input 04-ACBN0_isolated.02-H_packed.inp

Commits > Commit 7674d3f014e9528d45a88358f14173f28daae041 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 7.020000000000000e-06 0.000000000000000e+00 PASS
Total energy -4.738321000000000e-01 -4.738320900000000e-01 2.370000000000000e-07 -9.999999994736442e-09 PASS
Eigenvalues sum -5.557069600000000e-01 -5.557069600000000e-01 2.780000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 3.090383600000000e-01 3.090383600000000e-01 1.550000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.646773100000000e-01 -2.646773100000000e-01 1.320000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -2.226625000000000e-02 -2.226625000000000e-02 1.110000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 4.781786000000000e-01 4.781786000000000e-01 2.390000000000000e-06 0.000000000000000e+00 PASS
External energy -9.778595300000000e-01 -9.778595300000000e-01 4.890000000000000e-07 0.000000000000000e+00 PASS
Hubbard energy 3.754020000000000e-03 3.754020000000000e-03 3.750000000000000e-17 -4.336808689942018e-19 PASS
Eigenvalue [1up] -5.557070000000000e-01 -5.557070000000000e-01 5.560000000000000e-15 0.000000000000000e+00 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] 1.409100000000000e-01 1.409100000000000e-01 7.050000000000001e-05 0.000000000000000e+00 PASS
Occupation 1s up 9.876172500000000e-01 9.876172500000000e-01 4.940000000000000e-07 0.000000000000000e+00 PASS
U 6.139330000000000e-01 6.139330000000000e-01 3.070000000000000e-14 0.000000000000000e+00 PASS
Eigenvalue [1dn] 1.540520000000000e-01 1.540520000000000e-01 7.700000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue [2dn] 1.936370000000000e-01 1.936370000000000e-01 9.680000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs