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Nick R. Papior authored
- I have re-runned all tests with the new defaults (mix hamiltonian and H converge as well.) A couple of the tests showed changes (see r554) which could be explained by a not fully converged system in the mix DM case. As such it seems these new defaults exhibit superior convergence and, hopefully, more consistent results as both the Hamiltonian and DM are converged. It would perhaps be interesting to also converge EDM? - A couple of the tests was not added in the previous reference frame and they are now there. I haven't compared these against the old version. These tests are: anneal-cont.out carbon_nanoscroll.out dipole_correction.out fe_cohp.out fe_noncol_kp.out fen.out force_constants.out ge111.out h2o-rhog-mixing.out h2o_2.out pb_bulk.out si001.out sinw.out sinw_2.out
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