Input 01-xc_1d.01-wfs-lda.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run foss_cmake: [foss2022a-serial, foss-full]
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 | -4.179687390000000e+00 | -4.179676910000000e+00 | 1.000000000000000e-04 | -1.047999999936877e-05 | PASS |
| LDA Exchange | -1.002422420000000e+00 | -1.002412360000000e+00 | 1.000000000000000e-04 | -1.006000000014495e-05 | PASS |
| LDA Correlation | -4.057815000000000e-02 | -4.057719000000000e-02 | 1.000000000000000e-04 | -9.600000000012376e-07 | PASS |
| LDA Int[n*v_xc] | -1.309707230000000e+00 | -1.309689820000000e+00 | 1.000000000000000e-04 | -1.740999999988446e-05 | PASS |
| LDA Eigenvalue 1 up | -7.751620000000000e-01 | -7.751620000000000e-01 | 3.880000000000000e-05 | 0.000000000000000e+00 | PASS |
| LDA Eigenvalue 2 up | -8.742900000000001e-02 | -8.742900000000001e-02 | 4.370000000000000e-05 | 0.000000000000000e+00 | PASS |
| LDA Eigenvalue 1 dn | -7.970990000000000e-01 | -7.970990000000000e-01 | 3.990000000000000e-05 | 0.000000000000000e+00 | PASS |
| LDA Eigenvalue 2 dn | -1.672720000000000e-01 | -1.672720000000000e-01 | 8.360000000000000e-06 | 0.000000000000000e+00 | PASS |