[Wien] Interface relaxation

[morteza rafiee]

Dear prof. Andersen,
Thank you for your soon reply, and your valuable
comment. 
My bulk has no internal parameter. Do you mean then
that I have to optimize the lattice parameter here?
I could not realize your second step where you
disscused "building a symmetric film with the
distances from the optimized bulk calculation, and
optimize it perpendicular to the film only", and I
will be thankful to you if give us more discription
about "distances" and "perpendicular". How it could be
possible to restrict the relaxation only in the
perpendicular direction to the film.
We belive that your discription is exactly what we are
looking for it. But unfortunatly we could not get it
as we do not have any experiences in this subject.
Please assume that we are very new user.

Best regards,
M. Rafiee.


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/


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