I am trying to use the MEAM potential with ZBL potential. On the lammps document page, I can see the zbl switching function. Is there a way to switch this function on or is the function already automatically on?
I searched the page but could not find a keyword for the input code to switch the function on.
Advice would be helpful
Jackson
I am trying to use the MEAM potential with ZBL potential. On the lammps
document page, I can see the zbl switching function. Is there a way to
switch this function on or is the function already automatically on?I searched the page but could not find a keyword for the input code to
switch the function on.
your question is confusing. have you also looked at the documentation
of how a LAMMPS input is processed?
it explains that you have to *select* specific styles for certain
types of interactions (Pair, Bond, Kspace, and so on), which means,
you can have only one of them active at a time, unless you use a
hybrid style. with hybrid you can have different styles for different
pairs of atom types (exclusively or by adding the contribution). you
cannot "mix" two potentials, i.e. have one of them work in a certain
distance range, and another elsewhere. thus what you are asking for
would require changing source code and recompiling.
axel.
Let me clarify my question:
The meam potential on the document page:
http://lammps.sandia.gov/doc/pair_meam.html
Shows that there is a zbl option. I am not trying to use a hybrid pair style. I just bring this up because it seems that when the MEAM potential was coded, a zbl function was coded into it at small distances. I am just wanting to know if there is a keyword to turn this on, I am not referring to hybrid meam with ZBL. I hope I am being clear now.
I simply want to know if there is a keyword to turn on the already encoded zbl potential with meam, or if its automatically included.
Let me clarify my question:
The meam potential on the document page:
LAMMPS Molecular Dynamics Simulator
Shows that there is a zbl option. I am not trying to use a hybrid pair
style. I just bring this up because it seems that when the MEAM potential
was coded, a zbl function was coded into it at small distances. I am just
wanting to know if there is a keyword to turn this on, I am not referring to
hybrid meam with ZBL. I hope I am being clear now.
mostly.
I simply want to know if there is a keyword to turn on the already encoded
zbl potential with meam, or if its automatically included.
when i look at the documentation you are referring to. that ZBL option
flag you mention is described as exactly the flag you are asking for
and it also shows that by default it is turned on (default 1). so i am
still confused by the fact that you ask for something and already
point to the answer.
axel.
Ok, may I ask a follow up question regarding this meam potential?
The doc page says that Al is an included element, as it is one of the examples it gives for pair_coeff. However, when I do a:
pair_coeff * * ../potentials/library.meam All
I get an error that says: Incorrect element names in EAM potential file. Is there some reason why the Al is not one of the elements that are included when it appears that it is in the doc file?
The version of LAMMPS is May 22 2014.
Ok, may I ask a follow up question regarding this meam potential?
The doc page says that Al is an included element, as it is one of the
examples it gives for pair_coeff. However, when I do a:pair_coeff * * ../potentials/library.meam All
I get an error that says: Incorrect element names in EAM potential file. Is
there some reason why the Al is not one of the elements that are included
when it appears that it is in the doc file?
All != Al
Ok, may I ask a follow up question regarding this meam potential?
The doc page says that Al is an included element, as it is one of the
examples it gives for pair_coeff. However, when I do a:pair_coeff * * ../potentials/library.meam All
I get an error that says: Incorrect element names in EAM potential file. Is
there some reason why the Al is not one of the elements that are included
when it appears that it is in the doc file?All != Al
...and you need at least two more arguments, the name of your custom
parameter file or NULL and the element to type mapping.
please see the meam pair style documentation for details and examples.
axel.
I know that the pair_style meam is only included if make yes-all meam is issued before compiling.
But I am still getting an error when compiling:
No rule to make target …/…/lib/meam/Makefile.lammps/ Stop
the makefile I am using is the ubuntu makefile included with lammps
Ahh, I didn’t compile MEAM beforehand. Nevermind.