In general, to do this calculation you need to find another code. If you are an expert in using Wien2k there is a method that might work, although I doubt that it will converge. You would need to do something like write a fortran (or C, or C++) routine that will average the density within the RMT for a given atom, for instance using the files in SRC_clmaddsub as a guide. Then edit the runsp_lapw script to insert your program.
Since this is not a very physically realistic thing to do I doubt that you will find many people prepared to help. On Thu, Apr 21, 2016 at 5:44 PM, ding <dingming...@qq.com> wrote: > Dear WIEN2K users, > I want to force everything but only one atom d states to be > non-spinpolarized. For example, there are two Fe atoms in a unit cell, and > I want to keep only one Fe atom to be spinpolarized, while the other to be > non-spinpolarized. Would anyone tell me how to carry out this calculation? > > Thanks and best regards > Mingcui > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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