[Wien] Interface relaxation

[Torsten Andersen]

Dear Mr. Rafiee,

my strategy for this is:

1) Optimize the "bulk" volume of the substrate - this is fast.

2) build a symmetric film (with your deposited layers on both sides of 
the substrate) with the distances from the optimized bulk calculation, 
and optimize it perpendicular to the film only.

Step 2 takes some time, but in general you should start with thin films 
(1 substrate layer and the deposited layers), then repeat for thicker 
substrates. At some point you will see that the distances between the 
central layers does not change anymore. Then your film is optimized.

Best regards,
Torsten Andersen.


morteza rafiee wrote:
> Dear wien user's,
> I would like to deposit layers of atoms on a
> substrate.
> Obviously relaxation is time consuming, thus I
> appreciate if someone let us know which of the
> following methods are more appropriate taking cpu time
> into account.
> 1. Constructing the structure file only for the
> substrate and then relax it. After calculating the
> relaxed atomic positions of the substrate using mini,
> depositing the atoms on the relaxed substrate, and
> then as a second time try to relax the atomic
> positions of the deposited layers. 
> 
> 2.Generating both substrate and the deposited layers
> on it from scratch and then relax all the atoms of
> layers and substrate simultaneously.
> 
> It seems that (we have not any experiences in this
> respect) one can save the cpu time using the first
> method due to the fact that the number of atoms that
> must be positioned in their relaxed locations is
> smaller than the case that we let be relaxed all the
> atomic positions of the layers and substrate
> simultaneously as described in the second method.
> 
> Your,
> M. Rafiee
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/