[Pw_forum] Wrong effective charges in AFM insulator using "zue"

S. K. S. sks.jnc at gmail.com
Wed Jan 19 10:19:43 CET 2011


  Dear Prof. Andrea Dal Corso,

  Thanks a lot for your helpful reply.

  I have further question, what one should do if the ground state is
  Ferromagnetic  (FM) INSULATOR ? Is there any way ?

Andrea wrote:
The phonon with LSDA + constraint is not programmed. So it will not
work. If the AFM insulator is the ground state then you should obtain it
with noncolin=.true. without constraint. In this case ph.x at gamma
should work and you should get the correct effective charges. If not
please provide the complete input.
*************************************************************************************

regards,
Saha SK
JNCASR
Bangalore 560012
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