[Wien] supercell minimisation

[Jorissen Kevin]

Hi Michael,
 
I think there's no problem in keeping some atoms fixed and letting others move.  For larger systems, it can be the only way to get things to converge.
In fact, it would be great if we could reduce the number of free parameters even further, e.g., by letting only the distance between layers relax, etc.
 
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Michael Gurnett [mailto:michael.gurnett at kau.se] 
	Verzonden: vr 10/17/2003 5:50 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] supercell minimisation
	
	

	I have an 8 layer Ge(111) supercell which I'm trying to minimise. One
	side is terminated with H. During minimisation is it enough to just let
	the bottom 2 layers move and the top three. I tried initially letting
	all atoms move but I've got to a point where mini just can reduce
	anymore. Was therefore thinking of starting again from the
	unreconstructed supercell.
	
	Hope someone has some ideas
	
	Thanks
	
	Michael
	
	_______________________________________________
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at
	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	
	

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 4466 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031023/b094ec7e/attachment.bin