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Re: [lammps-users] regenerate EAM/fs potential
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Re: [lammps-users] regenerate EAM/fs potential


From: Steve Plimpton <sjplimp@...24...>
Date: Wed, 15 Nov 2017 14:33:36 -0700

Everything LAMMPS knows about EAM potential files formats
is on the pair_eam.html doc page.  Including the F-S format.

Steve


On Tue, Nov 7, 2017 at 12:32 AM, mehrdad zamzamian <mehrdad.zamzamian@...24...> wrote:
Hi Dear LAMMPS users and reaserchers,
I am going to regenerate a EAM/fs potential (binary alloy Fe-P developed by Ackland et al, https://doi.org/10.1088/0953-8984/16/27/003) by writing a C program. 
I do read the pair_style EAM/fs command, but i have a question. what is the sequence of the tables? i suppose that it is as follows (in EAM/fs format):
F-Fe
phi-Fe
V-Fe
F-P
phi-PP
V-PP
phi-FeP
V-FeP
when i read the output C code, i see that the F-Fe and phi-Fe are correctly identical with what is reported by Ackland et al, but my other ones is not correct. in addition, they reported 9 tables but i expected 8 table (as above). what is wrong?
Regard
S.M.Zamzamian





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