[Wien] Nd2Fe14B

[Jorissen Kevin]

You need 600k for a supercell??
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Sherif Yehia [mailto:wien542002 at yahoo.com] 
	Verzonden: do 8/12/2004 9:31 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] Nd2Fe14B
	
	


	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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