Input 11-isotopes.01-deuterium.inp

Commits > Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 > Run foss_mpi_min_autotools: [foss2023a-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 -4.575393600000000e-01 -4.575421500000000e-01 3.000000000000000e-05 2.789999999974757e-06 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
Eigenvalues sum -2.326956000000000e-01 -2.327056100000000e-01 3.000000000000000e-05 1.001000000000474e-05 PASS
Hartree energy 2.955577600000000e-01 2.955485500000000e-01 3.000000000000000e-05 9.209999999981733e-06 PASS
Int[n*v_xc] -3.260532700000000e-01 -3.260430200000000e-01 3.000000000000000e-05 -1.024999999998943e-05 PASS
Exchange energy -2.407264000000000e-01 -2.407176500000000e-01 3.000000000000000e-05 -8.750000000001812e-06 PASS
Correlation energy -1.461288000000000e-02 -1.461337000000000e-02 3.000000000000000e-05 4.900000000005594e-07 PASS
Kinetic energy 4.518144600000000e-01 4.518058000000000e-01 9.520000000000000e-06 8.659999999993673e-06 PASS
External energy -9.495723300000000e-01 -9.495634800000000e-01 9.730000000000000e-06 -8.849999999949176e-06 PASS
Eigenvalue 1 -2.326960000000000e-01 -2.327060000000000e-01 3.000000000000000e-05 1.000000000001000e-05 PASS
mass 3.671480000000000e+03 3.671480000000000e+03 3.000000000000000e-05 0.000000000000000e+00 PASS
z 1.000000000000000e+00 1.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
z valence 1.000000000000000e+00 1.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
l max 1.000000000000000e+00 1.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
l loc -1.000000000000000e+00 -1.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
kbc 2.000000000000000e+00 2.000000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
rcmax 1.580000000000000e+00 1.580000000000000e+00 3.000000000000000e-05 0.000000000000000e+00 PASS
potential r 2 1.000000000000000e-02 1.000000000000000e-02 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 2 -1.805143540000000e+00 -1.805143540000000e+00 9.029999999999999e-08 0.000000000000000e+00 PASS
potential r 50 4.900000000000000e-01 4.900000000000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 50 -8.142736970000000e-01 -8.142736970000000e-01 4.070000000000000e-08 0.000000000000000e+00 PASS
potential r 100 9.900000000000000e-01 9.900000000000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 100 -1.133771870000000e-01 -1.133771870000000e-01 5.670000000000000e-09 0.000000000000000e+00 PASS
potential r 200 1.990000000000000e+00 1.990000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 200 -1.014721570000000e-03 -1.014721570000000e-03 5.070000000000000e-11 0.000000000000000e+00 PASS
potential r 300 2.990000000000000e+00 2.990000000000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
potential value 300 2.018625130000000e-07 -1.951963980000000e-06 7.000000000000000e-06 2.153826493000000e-06 PASS
projector r 2 1.000000000000000e-02 1.000000000000000e-02 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 2 1.234826190000000e+01 1.234826190000000e+01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 2 -2.295622550000000e-01 -2.295622550000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector r 50 4.900000000000000e-01 4.900000000000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 50 3.298706730000000e-01 3.298706730000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 50 -2.055923310000000e+00 -2.055923310000000e+00 7.000000000000000e-06 0.000000000000000e+00 PASS
projector r 100 9.900000000000000e-01 9.900000000000000e-01 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 100 7.300543789999999e-04 7.300543789999999e-04 7.000000000000000e-06 0.000000000000000e+00 PASS
projector value 100 7.185828690000000e-02 7.185828690000000e-02 7.000000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs