Input 16-platinum_psp8.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.192545302600000e+02 -1.192545316800000e+02 1.560000000000000e-06 1.420000003804489e-06 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.061450305000000e+01 -2.061450374000000e+01 7.530000000000000e-07 6.900000002474371e-07 PASS
Hartree energy 1.021577801100000e+02 1.021577808600000e+02 8.300000000000000e-07 -7.499999981064320e-07 PASS
Int[n*v_xc] -1.478424310000000e+01 -1.478424321000000e+01 1.210000000000000e-07 1.100000002196566e-07 PASS
Exchange energy -1.014154386000000e+01 -1.014154394000000e+01 8.250000000000000e-08 7.999999951380232e-08 PASS
Correlation energy -1.124946340000000e+00 -1.124946350000000e+00 5.620000000000000e-08 9.999999939225290e-09 PASS
Kinetic energy 3.597225275000000e+01 3.597225291000000e+01 1.800000000000000e-07 -1.599999990276046e-07 PASS
External energy -2.461180750000000e+02 -2.461180758400000e+02 9.240000000000000e-07 8.400000126584928e-07 PASS
Eigenvalue [1] -3.623745000000000e+00 -3.623745000000000e+00 1.810000000000000e-05 0.000000000000000e+00 PASS
Occupation [1] 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2] -1.984851000000000e+00 -1.984852000000000e+00 9.920000000000000e-06 1.000000000139778e-06 PASS
Occupation [2] 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [3] -1.984851000000000e+00 -1.984852000000000e+00 9.920000000000000e-06 1.000000000139778e-06 PASS
Occupation [3] 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [4] -1.984851000000000e+00 -1.984851000000000e+00 9.920000000000000e-06 0.000000000000000e+00 PASS
Occupation [4] 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [5] -1.480530000000000e-01 -1.480530000000000e-01 7.400000000000000e-06 0.000000000000000e+00 PASS
Occupation [5] 1.929153000000000e+00 1.952869000000000e+00 1.000000000000000e-01 -2.371600000000007e-02 PASS
Eigenvalue [6] -1.480530000000000e-01 -1.480530000000000e-01 7.400000000000000e-06 0.000000000000000e+00 PASS
Occupation [6] 1.929152000000000e+00 1.929152000000000e+00 9.650000000000001e-06 -2.220446049250313e-16 PASS
Eigenvalue [7] -1.455480000000000e-01 -1.455490000000000e-01 7.280000000000000e-06 1.000000000001000e-06 PASS
Occupation [7] 1.864637000000000e+00 1.864637000000000e+00 9.320000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue [8] -1.455480000000000e-01 -1.455490000000000e-01 7.280000000000000e-06 1.000000000001000e-06 PASS
Occupation [8] 1.864637000000000e+00 1.864637000000000e+00 9.320000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue [9] -1.455480000000000e-01 -1.455490000000000e-01 7.280000000000000e-06 1.000000000001000e-06 PASS
Occupation [9] 1.864636000000000e+00 1.864636000000000e+00 9.320000000000001e-06 0.000000000000000e+00 PASS
Eigenvalue [10] -1.323270000000000e-01 -1.323270000000000e-01 6.620000000000000e-06 0.000000000000000e+00 PASS
Occupation [10] 5.477860000000000e-01 5.477850000000000e-01 2.740000000000000e-05 1.000000000028756e-06 PASS
Eigenvalue [11] 1.318640000000000e-01 1.318640000000000e-01 6.590000000000000e-06 0.000000000000000e+00 PASS
Occupation [11] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [12] 1.318640000000000e-01 1.318640000000000e-01 6.590000000000000e-06 0.000000000000000e+00 PASS
Occupation [12] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [13] 1.318640000000000e-01 1.318640000000000e-01 6.590000000000000e-06 0.000000000000000e+00 PASS
Occupation [13] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs