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Re: [lammps-users] Fwd: How can I use Si.tersoff.modс potential?
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Re: [lammps-users] Fwd: How can I use Si.tersoff.modс potential?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 19 Apr 2018 09:32:41 -0400

On Thu, Apr 19, 2018 at 5:48 AM, Alexander Mazhukin via lammps-users
<lammps-users@lists.sourceforge.net> wrote:
> Hello,
> I want to use Si.tersoff.modс but I cannot get any information about this
> potential. Is it potential file? And how it can be applied to LAMMPS.

you need to use pair style tersoff/mod/c not tersoff/mod.

axel.

> If I use this file lammps show me an error: "Incorrect format in Tersoff
> potential file (../pair_tersoff_mod.cpp:114)"
> LAMMPS version - 8Mar18-MPI
>
>
> Script:
>
> package omp 16
> units metal
> lattice diamond 5.43
>
> region box block 0 10 0 10 0 10
> region box1 block -5 9.999999 0 10 0 10
> region box2 block 10 25 0 10 0 10
>
> create_box 1 box
> create_atoms 1 box
> group gr1 dynamic all region box1 every 100
> group gr2 dynamic all region box2 every 100
> mass 1 28.0
> velocity all create 600 2785387
> timestep 0.002
>
> pair_style tersoff/mod
> pair_coeff * * ../lammps/potentials/Si.tersoff.modc Si
>
> neighbor 0.5 bin
> neigh_modify every 5 delay 0 check yes
>
> variable t0 equal temp+400*dt
>
> fix 123 all temp/berendsen v_t0 5000.0 0.5
> fix 1 all nve
>
> compute cc1 all chunk/atom bin/1d x lower 8 units box
> compute vbias all temp/profile 1 1 1 x 10
> compute peratom all stress/atom NULL
>
> variable pr atom -(c_peratom[1]+c_peratom[2]+c_peratom[3])/3/vol*8000
>
> variable ent atom enthalpy
>
> fix 2 all ave/chunk 1 1000 10000 cc1 temp density/mass vx v_pr v_ent bias
> vbias file tmpswlx.out
> fix 3 all press/berendsen iso 0e0 0e0 4000.0
>
>
> thermo_style custom step temp etotal density press lx
> thermo_modify lost ignore
> thermo 1000
>
>
> dump id all custom 10000 dumpswlx.si x y z vx vy vz
> restart 20000 si_restartswlx
> run 8000000
>
>
> Thanks in advance.
>
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.