Input 04-ACBN0_isolated.01-H_unpacked.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2022a_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 -4.741012300000000e-01 -4.741012300000000e-01 2.370000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -5.561464900000000e-01 -5.561464900000000e-01 2.780000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 3.080899600000000e-01 3.080899600000000e-01 1.540000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -2.638971600000000e-01 -2.638971600000000e-01 1.320000000000000e-07 0.000000000000000e+00 PASS
Correlation energy -2.222867000000000e-02 -2.222867000000000e-02 1.110000000000000e-07 3.469446951953614e-18 PASS
Kinetic energy 4.754623100000000e-01 4.754623100000000e-01 2.380000000000000e-07 0.000000000000000e+00 PASS
External energy -9.753923300000000e-01 -9.753923300000000e-01 4.880000000000000e-07 0.000000000000000e+00 PASS
Hubbard energy 3.864650000000000e-03 3.864650000000000e-03 1.930000000000000e-07 -4.336808689942018e-19 PASS
Eigenvalue [1up] -5.561460000000000e-01 -5.561460000000000e-01 2.780000000000000e-05 0.000000000000000e+00 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] 1.024100000000000e-01 1.024100000000000e-01 5.120000000000000e-05 0.000000000000000e+00 PASS
Occupation 1s up 9.872353500000000e-01 9.872353500000000e-01 4.940000000000000e-07 0.000000000000000e+00 PASS
U 6.133530000000000e-01 6.133530000000000e-01 3.070000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [1dn] 1.046060000000000e-01 1.046020000000000e-01 5.230000000000000e-06 4.000000000004000e-06 PASS
Eigenvalue [2dn] 1.403660000000000e-01 1.403620000000000e-01 7.020000000000000e-06 4.000000000004000e-06 PASS
Compare to other inputs