Input 39-adsic.02-polarized.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 4.640000000000000e-01 0.000000000000000e+00 PASS
Total energy -2.857631510000000e+00 -2.857631510000000e+00 1.430000000000000e-07 0.000000000000000e+00 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -1.856008910000000e+00 -1.856008910000000e+00 9.280000000000000e-08 0.000000000000000e+00 PASS
Hartree energy 2.017626310000000e+00 2.017626310000000e+00 1.010000000000000e-07 0.000000000000000e+00 PASS
Int[n*v_xc] -2.082080710000000e+00 -2.082080710000000e+00 1.040000000000000e-07 0.000000000000000e+00 PASS
Exchange energy -1.008813150000000e+00 -1.008813150000000e+00 5.040000000000000e-08 0.000000000000000e+00 PASS
Correlation energy -5.726384000000000e-02 -5.726384000000000e-02 2.860000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 2.663518380000000e+00 2.663518380000000e+00 1.330000000000000e-07 0.000000000000000e+00 PASS
External energy -6.472699510000000e+00 -6.472699510000000e+00 3.240000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue [1 - up] -9.280030000000000e-01 -9.280030000000000e-01 4.640000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2 - dn] -9.575500000000001e-02 -9.575500000000001e-02 4.790000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs