Input 01-xc_1d.01-wfs-lda.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
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 |