[Wien] [SPAM?] how to set spin polarized calculation
dingmingcui
dingmingcui at qq.com
Thu Dec 1 14:08:45 CET 2011
Dear all:
I want to set two equivalent Fe atoms in one unit cell with one spin-up the other spin-down.How can I do this? Should I first set the two equivalent Fe atoms to inequivalent ones? If so,the spacegroup of the system should be changed during the structure generation process,shouldn't it?
Thanks in advance!
Mingcui Ding
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