[Wien] lsda

ding dingmingcui at qq.com
Fri Apr 22 00:44:58 CEST 2016


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
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