Input 07-sic.01-gs.inp

Commits > Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 > Run foss_cmake: [foss2022a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 5.000000000000000e-01 2.500000000000000e+00 5.000000000000000e-01 PASS
Total energy -2.079880747000000e+01 -2.079863452000000e+01 1.910000000000000e-04 -1.729499999996165e-04 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -5.358403370000000e+00 -5.358280375000000e+00 1.360000000000000e-04 -1.229950000007918e-04 PASS
Hartree energy 1.803767301000000e+01 1.803741040000000e+01 2.890000000000000e-04 2.626099999964993e-04 PASS
Int[n*v_xc] -5.880557770000000e+00 -5.880130274999999e+00 4.850000000000000e-04 -4.274950000011657e-04 PASS
Exchange energy -3.283288870000000e+00 -3.283067635000000e+00 2.440000000000000e-04 -2.212349999997087e-04 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 7.809057810000000e+00 7.808949300000000e+00 1.200000000000000e-04 1.085099999995620e-04 PASS
External energy -4.336224918000000e+01 -4.336200380000000e+01 2.710000000000000e-04 -2.453800000026263e-04 PASS
Eigenvalue 1 -1.050886000000000e+00 -1.050868000000000e+00 1.980000000000000e-05 -1.800000000007351e-05 PASS
Eigenvalue 2 -5.427770000000000e-01 -5.427870000000000e-01 2.710000000000000e-05 1.000000000006551e-05 PASS
Eigenvalue 3 -5.427720000000000e-01 -5.427440000000000e-01 3.080000000000000e-05 -2.800000000002800e-05 PASS
Eigenvalue 4 -5.427670000000000e-01 -5.427419999999999e-01 2.810000000000000e-05 -2.500000000005276e-05 PASS
Compare to other inputs