Respected all,
greetings
how can we simulate multilayers in LAMMPS.
I am working on noble metals and want to simulate their monoatomic layer as well as multilayers upto about 40 atomic layers thick…
please suggest something…
thanks in anticipation
pooja
Respected all,
greetings
how can we simulate multilayers in LAMMPS.
like any other system. define a starting geometry, define suitable
interactions, run the simulation.
I am working on noble metals and want to simulate their monoatomic layer
as well as multilayers upto about 40 atomic layers thick....please suggest something..
this really isn't a question about LAMMPS, but about how to set up such a
simulation in general and thus mostly outside the scope of this mailing
list.
this is a discussion you should have with your adviser/superviser, not with
random people on the net. it also is usually a good idea to study the
published literature, looking for studies similar to what you have in mind.
based on the descriptions, findings and conclusions of such papers, you can
decide what would be a good approach for what you have in mind. it is
*your* research, so it is *your* job to find the suitable approach for your
needs.
axel.
Respected all,
greetings
Sorry for troubling you by putting this general querry…forgot to put the whole facts…
Actually i had simulated Au FCC layers using lammps( input file and outfiles attached) … I varied the number of layers by changing the zhigh and zlow of region command…
I tried boundary conditions s s p… I have got the cohesive energies but for all even layers like bilayer, tetralayer or hexalayer and 16 layer and 40 layer the value of energy is same similar to bulk but that doesnot go with the facts reported in papers… as 40 layer system has to be more stable than 16 layers FCC gold layers…
So, only wanted to confirm was our starategy correct and then what might have gone wrong …
Please not that in attachments attached here log.lammps is outfile for 40 layers, log.lammps16lyr is outfile for 16 layers, log.lammps2bii is outfile for bilayer…
thanks for any helps and suggestions
pooja
in.almm (1.48 KB)
log.lammps (3.23 KB)
log.lammps2bii (3.22 KB)
log.lammps16lyr (3.23 KB)
Respected all,
greetings
Sorry for troubling you by putting this general querry.....forgot to put
the whole facts..
sorry, but i don't think this is improving your station here or making
your question more relevant to this kind of mailing list.
Actually i had simulated Au FCC layers using lammps( input file and
outfiles attached) .... I varied the number of layers by changing the zhigh
and zlow of region command.....
I tried boundary conditions s s p...... I have got the cohesive energies
but for all even layers like bilayer, tetralayer or hexalayer and 16 layer
and 40 layer the value of energy is same similar to bulk but that doesnot
go with the facts reported in papers..... as 40 layer system has to be more
stable than 16 layers FCC gold layers.....So, only wanted to confirm was our starategy correct and then what might
have gone wrong ......
first you give the impression that you are a beginner and need very deep
and fundamental help and now you are telling us, that you actually *do*
know how to do these kind of simulations, in fact have already done them
and just want some kind of approval. how can you forget something like
this? how can you think that people will take such a rather lame sounding
excuse seriously? even more so because either way it is quite disrespectful
to the people that volunteer their time here to help people.
as i already pointed out, discussing how to do general research is not
exactly on topic for a mailing list focused on a specific application.
also, how can you even expect that somebody will spend the time to inspect
your inputs and outputs, without any specific question regarding a
potential problem, but to generally tell you whether you are doing things
right? how is this in any form a way to do research? what are you going to
write in your paper? "some random person on a mailing list said, this was
ok."?
there are plenty ways to validate your work. the first step is always to
follow existing publications that study similar systems with a similar goal
to yours and see, if you can reproduce these results. then there is the
option to discuss with colleagues and your adviser/supervisor or invite
researchers working in the same field to visit your group/department to
give a seminar, chat about your mutual research and discuss results. beyond
that there is the option to present your results at conferences or
workshops and so on. that all is much more suitable and more likely to
yield meaningful feedback.
axel.