[Wien] spin-up or -down

[XU ZUO]

Dear Stefaan,

You are correct. I put the modified case.inst after lstart for the inverse spinel
case but before for the normal case. I thought case.inst is the input file of
dstart. 

Thank you so much for the help. 

Xu Zuo


In your mail:
>From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] spin-up or -down
>Date:Mon, 16 Apr 2007 14:33:52 +0200
>
>
> >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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