Input 05-polarizability.01-gs.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_cuda_autotools: [foss2022a-cuda-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 -1.140216011000000e+01 -1.140216086000000e+01 8.250000000000000e-07 7.499999998827889e-07 PASS
Free energy -1.132495713000000e+01 -1.132495793000000e+01 8.800000000000000e-07 8.000000004670937e-07 PASS
Eigenvalue -3.178125000000000e+00 -3.178126000000000e+00 1.590000000000000e-05 9.999999996956888e-07 PASS
Occupation 2.032756000000000e+00 2.032756000000000e+00 1.020000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue -1.837042000000000e+00 -1.837042000000000e+00 9.190000000000000e-06 0.000000000000000e+00 PASS
Occupation -3.273900000000000e-02 -3.273900000000000e-02 1.640000000000000e-16 6.938893903907228e-18 PASS
Fermi energy -2.712717000000000e+00 -2.712718000000000e+00 1.360000000000000e-05 1.000000000139778e-06 PASS
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