Input 15-calcium_psp8_sic.01-gs.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -8.706604999999999e-01 -8.706602500000000e-01 3.000000000000000e-07 -2.499999999239222e-07 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 3.000000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues sum -5.759830500000001e-01 -5.759827800000000e-01 3.000000000000000e-07 -2.700000000244174e-07 PASS
Hartree energy 1.547828800000000e-01 1.547828500000000e-01 3.000000000000000e-07 3.000000001196490e-08 PASS
Int[n*v_xc] -4.398993200000000e-01 -4.398992100000000e-01 3.000000000000000e-07 -1.099999999976120e-07 PASS
Exchange energy -4.800562400000000e-01 -4.800561900000000e-01 3.000000000000000e-07 -5.000000002919336e-08 PASS
Correlation energy -9.973765000000000e-02 -9.973764000000000e-02 3.000000000000000e-07 -9.999999994736442e-09 PASS
Kinetic energy 4.918431100000000e-01 4.918431900000000e-01 3.000000000000000e-07 -8.000000001340268e-08 PASS
External energy -1.247058370000000e+00 -1.247058490000000e+00 3.000000000000000e-07 1.199999999368373e-07 PASS
Eigenvalue [1] -2.879920000000000e-01 -2.879910000000000e-01 2.000000000000000e-04 -1.000000000028756e-06 PASS
Occupation [1] 2.000000000000000e+00 2.000000000000000e+00 2.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [2] -2.212640000000000e-01 -2.212020000000000e-01 2.000000000000000e-04 -6.199999999997874e-05 PASS
Occupation [2] 0.000000000000000e+00 0.000000000000000e+00 2.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3] -2.212640000000000e-01 -2.211200000000000e-01 2.000000000000000e-04 -1.439999999999775e-04 PASS
Occupation [3] 0.000000000000000e+00 0.000000000000000e+00 2.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4] -2.204910000000000e-01 -2.204890000000000e-01 2.000000000000000e-04 -2.000000000002000e-06 PASS
Occupation [4] 0.000000000000000e+00 0.000000000000000e+00 2.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs