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Re: [lammps-users] tabulated potential with large gradient in short range distance
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Re: [lammps-users] tabulated potential with large gradient in short range distance


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 3 Nov 2017 17:58:04 -0400



On Fri, Nov 3, 2017 at 2:23 PM, Bingyu Cui <hwtray@...8...> wrote:

Dear all,


I tried to simulate alpha quartz with a special potential proposed in this paper http://www.sciencedirect.com/science/article/pii/S0022309315301253.

I linearly tabulated potential in two ways: Firstly, I use log scale of distance (from 10^i for i=-3 to 1 by 0.0004, giving 10001 data points); Also, I considered even space in the square of distance (r^2 from 0.000001 to 99.800001 by 0.01, giving 9981 data points). I used pair_write to see how well the interpolation but for distance less than 0.1, interpolations from both setting are very bad.

​please look up the diameter for the atoms in your system and typical or minimal bond lengths for the conditions of your system. i'd wager a guess, that those atoms would never come as closes as 1.0 angstrom, let alone 0.1 \AA. so, if the tabulation is only bad for such short distances, then i would not worry.

axel.


 

The potential table is created by Mathematica with a log scale distance.


Can I ask how to improve the interpolation in short range with large gradient?


Many thanks

Bingyu Cui


#Initialization############################################################


units metal

dimension       3

boundary        p p p

atom_style charge


# Atom definition##########################################################

lattice custom 5.4047 &
a1 0.9092 0.0000 0.0000 &
a2 -0.4546 0.7873 0.0000 &
a3 0.0000 0.0000 1.0000 &
basis 0.4697 0.0000 0.0000 &
basis 0.0000 0.4697 0.6667 &
basis 0.5303 0.5303 0.3333 &
basis 0.4133 0.2672 0.1188 &
basis 0.2672 0.4133 0.5479 &
basis 0.7328 0.1461 0.7855 &
basis 0.5867 0.8539 0.2145 &
basis 0.8539 0.5867 0.4521 &
basis 0.1461 0.7328 0.8812



region simbox block 0 2 0 2 0 2 units lattice


create_box 2 simbox

create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 2 basis 5 2 basis 6 2 basis 7 2 basis 8 2 basis 9 2

mass 1 28.0855

mass 2 15.9994


group           siliconatoms type 1

group           oxygenatoms type 2


set group siliconatoms charge 2.4

set group oxygenatoms charge -1.2



# Atoms interactions settings##################################


# Si type 1, O type 2


pair_style      table linear 10001

pair_coeff      1 1 potential.table SiSi

pair_coeff      1 2 potential.table SiO

pair_coeff      2 2 potential.table OO



neigh_modify every 1 delay 0 check yes


pair_write      1 2 10001 r 0.001 10.0 table.txt Si_O 2.4 -1.2

pair_write      2 2 10001 r 0.001 10.0 table.txt O_O -1.2 -1.2

pair_write 1 1 10001 r 0.001 10.0 table.txt Si_Si 2.4 2.4


# Equilibrate ##############################


fix 1 all npt temp 1986.15 5200.0 0.1 iso 1.0 1.0 1


thermo_style     custom step temp pe etotal press pxx pyy pzz vol
thermo          10


dump 1 all atom 1000 dump1.qua
timestep        0.001

run             1000000

unfix 1

fix 1 all npt temp 5200.0 5200.0 0.1 iso 1.0 1.0 1


thermo_style     custom step temp pe etotal press pxx pyy pzz vol
thermo          10


dump 2 all atom 1000 dump2.qua
timestep        0.001

run             10000

unfix 1


fix  1 all box/relax iso 0.0 vmax 0.001

thermo_style     custom step temp pe etotal press pxx pyy pzz vol
thermo          10


dump 3 all atom 1000 dump3.qua
timestep        0.001

run             1000000

min_style cg

minimize 1e-25 1e-25 5000 10000





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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.