[Wien] spin-up or -down

[Stefaan Cottenier]

>I am calculating the ferrimagnetic ground stat of spinel ferrite using
>WIEN2k_07.2. According to the user's guide, the initial spin configuration is
>given by case.inst file. I modify the file and it works for the normal spinel
>case. However, if I do the same modification for the inverse spinel, the local
>magnetizations are still aligned ferromagnetically according to the case.scf file.
>
>
>Any idea about this problem? Or is there any other way to control the spin
>configuration in the input explicitly in the 07 version?
>
>  
>
Follow the moments through the scf-cycle. They should have your imposed 
orientation in the first iterations, otherwise you did something wrong 
at start-up. If they have so, and gradually change to the other 
orientation during scf, then either the ferrimagnetic solution is 
unstable, or it is a shallow local minim in the energy landscape. In the 
first case there is nothing to do against it. In the second case you can 
do a fixed spin moment calculation (see usersguide runfsm_lapw) to 
converge it close to the local minimum, and then continue with normal runsp.

Stefaan


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