Input 24-hartree_fock_1D.01-gs.inp

Commits > Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 > 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
Total energy -4.884828441900000e+02 -4.884828441900000e+02 2.440000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -4.873826404100000e+02 -4.873826404100000e+02 2.440000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 2.031368000000000e-01 2.031368000000000e-01 1.020000000000000e-06 0.000000000000000e+00 PASS
Kinetic energy 7.350146590000000e+00 7.350146590000000e+00 3.680000000000000e-07 0.000000000000000e+00 PASS
External energy -4.602756027000000e+02 -4.602756027000000e+02 2.300000000000000e-06 5.684341886080801e-14 PASS
Direct gap 7.855000000000000e+00 7.855000000000000e+00 3.930000000000000e-02 8.881784197001252e-16 PASS
Indirect gap 7.855000000000000e+00 7.855000000000000e+00 3.930000000000000e-02 8.881784197001252e-16 PASS
Compare to other inputs