[Pw_forum] Phonons in antiferromagnatic materials
karandeepster at gmail.com
Fri Oct 19 09:14:09 CEST 2012
i want to calculate phonons in antiferromagnatic
For this purpose'
firstly i have to relax materials in a supercell having at least twice
many atoms then the primitive one by considering it metal.
Then as i performed the ph.x on relaxed structure ( at gamma point) . then
i will have twice as many repsrentations then the primitive one.
then the output is twice number of modes at the zone center. Two times
raman and IR modes then the actual ones(the experimentle ones).
how can i compare theses results??
Is it really possible to calculate "actual modes" from a supercell and
thus in AFM material??
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