Rearranged the directory tree for ELASTIC_T and BORN_MATRIX
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@ -3,10 +3,11 @@ scripts creating argon fcc crystal and computing the Born term using the two
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methods described in the documentation.
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In the __Analytical__ directory the terms are computed using the analytical
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derivation of the lj/cut pair style.
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derivation of the Born term for the lj/cut pair style.
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In the __Numdiff__ directory, the born term is evaluated through small
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In the __Numdiff__ directory, the Born term is evaluated through small
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numerical differences of the stress tensor. This method can be used with any
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interaction potential.
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Both script show examples on how to compute the full Cij tensor in LAMMPS.
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Both script show examples on how to compute the full Cij elastic stiffness
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tensor in LAMMPS.
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@ -2,7 +2,7 @@
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# See in.elastic for more info.
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# we must undefine any fix ave/* fix before using reset_timestep
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if "$(is_defined(fix,avp)" then "unfix avp"
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if "$(is_defined(fix,avp))" then "unfix avp"
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reset_timestep 0
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# Choose potential
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@ -152,12 +152,19 @@ either by itself or in tandem with another code or library. See the
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COUPLE/README file to get started.
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The ELASTIC directory has an example script for computing elastic
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constants at zero temperature, using an Si example. See the
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stiffness tensor (elastic constants)
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at zero temperature, using an Si example. See the
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ELASTIC/in.elastic file for more info.
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The ELASTIC_T directory has an example script for computing elastic
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constants at finite temperature, using an Si example. See the
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ELASTIC_T/in.elastic file for more info.
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The ELASTIC_T directory has example scripts for the computing elastic
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stiffness tensor at finite temperature. Two different methods are
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demonstrated. DEFORMATION estimates the change in the average
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stress tensor between multiple simulations
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in which small finite deformations are made to the simulation cell.
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BORN_MATRIX runs a single simulation in which the Born matrix and stress
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fluctuations are averaged. The second method
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is newer in LAMMPS and is generally more efficient and
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more reliable.
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The HEAT directory has example scripts for heat exchange algorithms
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(e.g. used for establishing a thermal gradient), using two different
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