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Init Mod

The document provides instructions for modifying a script to calculate elastic constants for different atomic structures and units. It defines variables for the finite deformation size, atom jiggle amount, units, conversion factor, minimization parameters and generates an atomic structure using a diamond lattice.

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ranesh
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15 views1 page

Init Mod

The document provides instructions for modifying a script to calculate elastic constants for different atomic structures and units. It defines variables for the finite deformation size, atom jiggle amount, units, conversion factor, minimization parameters and generates an atomic structure using a diamond lattice.

Uploaded by

ranesh
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as TXT, PDF, TXT or read online on Scribd
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# NOTE: This script can be modified for different atomic structures,

# units, etc. See in.elastic for more info.


#

# Define the finite deformation size. Try several values of this


# variable to verify that results do not depend on it.
variable up equal 1.0e-6

# Define the amount of random jiggle for atoms


# This prevents atoms from staying on saddle points
variable atomjiggle equal 1.0e-5

# Uncomment one of these blocks, depending on what units


# you are using in LAMMPS and for output

# metal units, elastic constants in eV/A^3


#units metal
#variable cfac equal 6.2414e-7
#variable cunits string eV/A^3

# metal units, elastic constants in GPa


units metal
variable cfac equal 1.0e-4
variable cunits string GPa

# real units, elastic constants in GPa


#units real
#variable cfac equal 1.01325e-4
#variable cunits string GPa

# Define minimization parameters


variable etol equal 0.0
variable ftol equal 1.0e-10
variable maxiter equal 100
variable maxeval equal 1000
variable dmax equal 1.0e-2

# generate the box and atom positions using a diamond lattice


variable a equal 4.05

boundary p p p

lattice fcc $a
region whole block 0 10 0 10 0 10
create_box 1 whole
lattice fcc ${a} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region whole

# Need to set mass to something, just to satisfy LAMMPS


mass 1 1.0e-20

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