[Wien] 回复： lsda

[ding]

Dear Professor Laurence Marks,
Thanks for your kind reply.
Mingcui




------------------ 原始邮件 ------------------
发件人: "Laurence Marks";<L-marks at northwestern.edu>;
发送时间: 2016年4月22日(星期五) 上午6:57
收件人: "A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>; 

主题: Re: [Wien] lsda



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 <dingmingcui at 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.eduPartner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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