Most likely nobody can answer this question, because nobody understands your question. At least I did not understand what you are really doing.
Did you run x optimize with option 7 ? Did you modify optimize.job or just run it unmodified ? Did you put min_lapw instead or run_lapw ? Did you find the structure with lowest total energy ? > Coming back to my question, doing a 4-D optimization of a monoclinic > case by choosing Option 7, can we say with authority that > > 1. Internal coordinates minimization of monoclinic case (with 18 atoms > per unit cell) keeping the lattice parameters same would be enough to > know the total energy. > > In any case, after lapw_mini, the optimized coordinates are saved in the > case.struct, so running the SCf again would give the optimized total > energy. Why would you run again an scf ? You already have one ? -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------