Input 01-xc_1d.01-wfs-lda.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
LDA Total Energy -4.179651570000000e+00 -4.179676910000000e+00 1.000000000000000e-04 2.534000000053993e-05 PASS
LDA Exchange -1.002422060000000e+00 -1.002412360000000e+00 1.000000000000000e-04 -9.700000000112396e-06 PASS
LDA Correlation -4.057831000000000e-02 -4.057719000000000e-02 1.000000000000000e-04 -1.120000000000287e-06 PASS
LDA Int[n*v_xc] -1.309705790000000e+00 -1.309689820000000e+00 1.000000000000000e-04 -1.596999999997628e-05 PASS
LDA Eigenvalue 1 up -7.970850000000000e-01 -7.970850000000000e-01 3.990000000000000e-05 0.000000000000000e+00 PASS
LDA Eigenvalue 2 up -1.672620000000000e-01 -1.672620000000000e-01 8.360000000000000e-06 0.000000000000000e+00 PASS
LDA Eigenvalue 1 dn -7.751479999999999e-01 -7.751479999999999e-01 3.880000000000000e-07 0.000000000000000e+00 PASS
LDA Eigenvalue 2 dn -8.741900000000000e-02 -8.741900000000001e-02 4.370000000000000e-05 1.387778780781446e-17 PASS
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