Input 07-sic.01-gs.inp

Commits > Commit 23d5ddb085c569d9609ce2385772116d59d2e94d > Run foss_cmake: [foss2022a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.079880750000000e+01 -2.079877188000000e+01 3.970000000000000e-05 -3.561999999845966e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.358403410000000e+00 -5.358393790000000e+00 1.080000000000000e-05 -9.620000000154505e-06 PASS
Hartree energy 1.803767301000000e+01 1.803765340000000e+01 2.170000000000000e-05 1.960999999894852e-05 PASS
Int[n*v_xc] -5.880557790000000e+00 -5.880564305000000e+00 7.450000000000000e-06 6.514999999929216e-06 PASS
Exchange energy -3.283288880000000e+00 -3.283288990000000e+00 3.190000000000000e-07 1.099999997755674e-07 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.809057770000000e+00 7.808949565000000e+00 1.190000000000000e-04 1.082050000000834e-04 PASS
External energy -4.336224914000000e+01 -4.336208538000000e+01 1.810000000000000e-04 -1.637600000066186e-04 PASS
Eigenvalue 1 -1.050886000000000e+00 -1.050882000000000e+00 5.250000000000000e-06 -3.999999999892978e-06 PASS
Eigenvalue 2 -5.427770000000000e-01 -5.427770000000000e-01 2.710000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -5.427720000000000e-01 -5.427720000000000e-01 2.710000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -5.427670000000000e-01 -5.427670000000000e-01 2.710000000000000e-05 0.000000000000000e+00 PASS
Compare to other inputs