If you look at what "optimize" does, it just varies the lattice parameters in some reasonable fashion then runs a csh (tcsh) script for each different one. There are then a couple of small utility programs for doing simple plots and/or finding the minimum energy. It is only designed to handle relatively simple cases, not every possible one.
I suspect that for your case it will be more efficient if you edit by hand the lattice parameters and create a series of files (case_1.struct , case_2.struct etc). You can then use some other program (e.g. Excel) to analyze your results. With a little work you can edit the script that optimize produces (optimize.job) and then run it -- not rocket science. 2012/3/21 shamik chakrabarti <shamikphy at gmail.com>: > Dear wien2k users, > > ? ?We are working on an orthorhombic cell and want to find out the lattice > parameters and unit cell volume after extraction of some ions from that unit > cell. There is an option : OPTION 6 in volume optimization in which we can > vary a, b and c (3D case) > > Now my query are the followings: > > (1) whether a, b, and c are varied by keeping the volume constant? > > (2) if volume is indeed kept constant then is there any method in which I > can very both volume and a,b,c?...as that is indeed happen experimentally if > we extract some ions from a unit cell > > I do not want to use the case : vary volume with constant a:b:c ratio...as > even a:b:c ratio will vary and depends from which position we are extracting > the ions!! > > any response in this regard will be very useful for us. > > with regards, > > -- > Shamik Chakrabarti > Senior Research Fellow > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi