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


From: Alexander Mazhukin <specimen@...1092...>
Date: Thu, 19 Apr 2018 12:48:30 +0300

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.
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.