Dear Professor Laurence Marks,
Thanks for your kind reply.

------------------ ???????? ------------------
??????: "Laurence Marks";<>;
????????: 2016??4??22??(??????) ????6:57
??????: "A Mailing list for WIEN2k users"<>; 

????: 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 <> 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

Professor Laurence Marks

"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity,
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