Dear Prof.Blaha, Thanks for the mail. I have done the following 1. Generate the structure file and run a normal SCF with spin orbit coupling. (Since I am working on an heavy element with 18 atoms per unit cell) 2. Now my question is We can either use option 7 and generate 15 structures and optimize the structure with minimum energy. By modifying the command in optimize.job Run_lapw -cc 0.0001 -ec 0.0001 -p -so
Or, we can simply do min_lapw for the structure file we have generated initially. After running min_lapw, we get the atomic positions with minimum partial forces, which gets saved in the structure file. Now, using the revised (optimized) atomic coordinates, run a SCF. By doing so, can we say that we have the structure with minimum total energy (by doing only min_lapw and not using option 7) I hope I am clear enough now. Thank you Suddhasattwa -----Original Message----- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Monday, June 28, 2010 11:02 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] FW: Internal Coordinates minimization for Monoclinic 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 ----------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien