[Wien] Nd2Fe14B

[Sherif Yehia]

Thanks for the advice

My question was not clear because of my limited 
knowledge of supercell. I thought that going to
supercell will decrease the processing
time I was wrong. Actually I would like to see
anisotropy effect.

My question now are there is a way to reduce the
processing time ( it takes about 20 days  to do 20
iterations as it is for 600 k).

Thanks very much for time and effort
best regard



--- Stefaan Cottenier
<Stefaan.Cottenier at fys.kuleuven.ac.be> wrote:

> 
> >   I am interested in studying magnetic properties
> of
> > Nd2Fe14B  (please see below) but this 68 atoms is
> a
> > very big sytem for  single processor execution.
> >  
> >  I would like to ask if that compound can be
> processed
> > with super cell or not(my knowledge with super
> cell
> > are null) I would appreciate all advice ,help and
> > comments from all users.
> 
> I'm not sure wether I understand the reason of your
> question. The 
> structure file which you showed is quite large,
> indeed. Making a 
> supercell out of this (for e.g. antiferromagnetism,
> or for the effect 
> of impurities or defects) will substantially
> increase the size of the 
> problem. You might run out of memory on a pc, and
> execution times on a 
> single processor can become too long to be
> reasonable (you don't want 
> to spend 6 months on 20 iterations). The only way to
> know whether a 
> supercell will fit on your pc is to create one, and
> to run 1 iteration 
> for memory and timing purposes.
> 
> Stefaan
> 
> 
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>
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