[Pw_forum] Band structure of non-metallic antiferromagnet

Paolo Giannozzi giannozz at democritos.it
Wed Dec 22 23:04:46 CET 2010

On Dec 17, 2010, at 15:06 , Silvia Bahmann wrote:

> In v. 4.2.1 of QE one has to define antiferromagnetism in
> an insulator like this:
>    starting_magnetization(1) = 1,
>    starting_magnetization(2) = -1,
>    tot_magnetization = 0

actually the input documentation says
                 If you fix the magnetization with "tot_magnetization",
                 you should not specify starting_magnetization.
Setting starting_magnetization should be sufficient to produce an AFM
state (if the systems wants to go there)

> Is there another way to define the antiferromagnetism since nelup and
> neldw are not available anymore?

tot_magnetization does exactly the same as nelup, neldw. Too many
ways to specify the same thing are a source of confusion.

> And why is the bands code not working?

maybe it is just an overzealous check (always preferrable to  
checks allowing to produce meaningless results). You may try to locate
the error message and to disable it if you think that there is  no  
good reason

Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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