incorrect args for ZBL potential

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1

Hi,

I am trying to simulate D impact on Be substrate. I want to use eam potential for Be-Be interactions and zbl for D-Be.

Here is the part of the script responsible for potentials:

mass 1 9 #Beryllium
mass 2 2 #D

pair_style hybrid eam/fs zbl 3.0 4.0

pair_coeff 1 2 zbl 4.0 1.0
pair_coeff 1 1 Be.eam.fs Be Be
pair_coeff 2 2 none

However, it does not work:

pair_coeff 1 2 zbl 4.0 2.0
ERROR: Incorrect args for pair coefficients (…/pair_zbl.cpp:207)

Can anybody give me a hint on how to fix the mistake?

All the best,

Evgeny

2

Hi,

I am trying to simulate D impact on Be substrate. I want to use eam
potential for Be-Be interactions and zbl for D-Be.

Here is the part of the script responsible for potentials:

mass 1 9 #Beryllium
mass 2 2 #D

pair_style hybrid eam/fs zbl 3.0 4.0

pair_coeff 1 2 zbl 4.0 1.0
pair_coeff 1 1 Be.eam.fs Be Be
pair_coeff 2 2 none

However, it does not work:

pair_coeff 1 2 zbl 4.0 2.0
ERROR: Incorrect args for pair coefficients (../pair_zbl.cpp:207)

Can anybody give me a hint on how to fix the mistake?

​it works for me with the current verison of LAMMPS (22 Apr 2016).

could it be that you are using an old version of LAMMPS (prior to about
mid-september 2015)​, but are consulting the online documentation (which
always describes the current version of LAMMPS)?

axel.

3

Thank you, this is the case. We have 3 Feb 2015 version. Although
pair_coeff 1 1 Be.eam.fs Be Be
looks now strange for myself. Should not it be
pair_coeff * * Be.eam.fs Be NULL

4

Thank you, this is the case. We have 3 Feb 2015 version. Although
pair_coeff 1 1 Be.eam.fs Be Be
looks now strange for myself. Should not it be
pair_coeff * * Be.eam.fs Be NULL

​this is for you to say. the syntax is correct for both variants. ​

instead? And how do I check that the potentials have been assigned as
expected?

​either you upgrade ​to the current version of LAMMPS or consult the manual
that was bundled with your version of LAMMPS.

axel.