Input 01-xc_1d.01-wfs-lda.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_mpi_min_autotools: [foss2022a-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 | -4.179658230000000e+00 | -4.179676910000000e+00 | 1.000000000000000e-04 | 1.868000000015968e-05 | PASS |
| LDA Exchange | -1.002416510000000e+00 | -1.002412360000000e+00 | 1.000000000000000e-04 | -4.150000000091580e-06 | PASS |
| LDA Correlation | -4.057900000000000e-02 | -4.057719000000000e-02 | 1.000000000000000e-04 | -1.809999999997924e-06 | PASS |
| LDA Int[n*v_xc] | -1.309700360000000e+00 | -1.309689820000000e+00 | 1.000000000000000e-04 | -1.053999999989230e-05 | PASS |
| LDA Eigenvalue 1 up | -7.970930000000001e-01 | -7.970850000000000e-01 | 3.990000000000000e-05 | -8.000000000008001e-06 | PASS |
| LDA Eigenvalue 2 up | -1.672680000000000e-01 | -1.672620000000000e-01 | 8.360000000000000e-06 | -6.000000000006001e-06 | PASS |
| LDA Eigenvalue 1 dn | -7.751570000000000e-01 | -7.751570000000000e-01 | 3.880000000000000e-05 | 0.000000000000000e+00 | PASS |
| LDA Eigenvalue 2 dn | -8.742800000000001e-02 | -8.741900000000001e-02 | 4.370000000000000e-05 | -8.999999999995123e-06 | PASS |