The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello Priya,

by default, the occupation function is dielectric, ie 2 2 2 2 2 0 0 0 0
for each kpoint. In order to get abinit to print out the magnetisation,
you have to allow it to vary, for example with occopt 7 and tsmear 0.01
(you should converge this parameters, but in my experience the
magnetization doesn't depend on it too strongly).

Also, the initial state is symmetric wrt spin up-down. As I read your 
email, you probably already use the spinat variable correctly, though.

Matthieu


On Mon, 10 Mar 2003 priya-g@umail.ucsb.edu wrote:

> 
> Hello,
>   I am using ABINIT with the local spin density approximation for
> calculations some magnetic systems. I have used the nsppol =2 in the
> input file and also explicitly given the spins on each of the atoms. I
> started the calculations for the ferromagnetic system with occopt=3 .
> The calculations are over witht the total energy converged.But in the
> output file,the net magnetisation is not printed out.  Can someone help
> me with this?
> 
>                      --Priya
> 

-- 
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
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