232 lines
8.8 KiB
Plaintext
232 lines
8.8 KiB
Plaintext
.. index:: fix phonon
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fix phonon command
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==================
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Syntax
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""""""
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.. parsed-literal::
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fix ID group-ID phonon N Noutput Nwait map_file prefix keyword values ...
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* phonon = style name of this fix command
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* N = measure the Green's function every this many timesteps
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* Noutput = output the dynamical matrix every this many measurements
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* Nwait = wait this many timesteps before measuring
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* map_file = *file* or *GAMMA*
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.. parsed-literal::
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*file* is the file that contains the mapping info between atom ID and the lattice indices.
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.. parsed-literal::
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*GAMMA* flags to treate the whole simulation box as a unit cell, so that the mapping
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info can be generated internally. In this case, dynamical matrix at only the gamma-point
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will/can be evaluated.
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* prefix = prefix for output files
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* one or none keyword/value pairs may be appended
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* keyword = *sysdim* or *nasr*
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.. parsed-literal::
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*sysdim* value = d
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d = dimension of the system, usually the same as the MD model dimension
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*nasr* value = n
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n = number of iterations to enforce the acoustic sum rule
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Examples
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""""""""
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.. parsed-literal::
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fix 1 all phonon 20 5000 200000 map.in LJ1D sysdim 1
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fix 1 all phonon 20 5000 200000 map.in EAM3D
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fix 1 all phonon 10 5000 500000 GAMMA EAM0D nasr 100
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Description
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"""""""""""
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Calculate the dynamical matrix from molecular dynamics simulations
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based on fluctuation-dissipation theory for a group of atoms.
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Consider a crystal with *N* unit cells in three dimensions labelled *l
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= (l<sub>1</sub>,l<sub>2</sub>,l<sub>3</sub>)* where *l<sub>i</sub>*
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are integers. Each unit cell is defined by three linearly independent
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vectors **a**<sub>1</sub>, **a**<sub>2</sub>, **a**<sub>3</sub> forming a
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parallelipiped, containing *K* basis atoms labelled *k*.
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Based on fluctuation-dissipation theory, the force constant
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coefficients of the system in reciprocal space are given by
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(:ref:`Campañá <Campana>` , :ref:`Kong <Kong>`)
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<center><b>Φ</b><sub>kα,k'β</sub>(<b>q</b>) =
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k<sub>B</sub>T
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<b>G</b><sup>-1</sup><sub>kα,k'β</sub>(<b>q</b>),</center>
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where **G** is the Green's functions coefficients given by
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.. raw:: html
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<center><b>G</b><sub>kα,k'β</sub>(<b>q</b>) =
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<<b>u</b><sub>kα</sub>(<b>q</b>)•<b>u</b><sub>k'β</sub><sup>*</sup>(<b>q</b>)>,</center>
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where <...> denotes the ensemble average, and
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<center>**u**<sub>kα</sub>(<b>q</b>) = ∑<sub>l</sub>
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<b>u</b><sub>lkα</sub> exp(i**qr**<sub>l</sub>)</center>
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is the α component of the atomic displacement for the *k*th atom
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in the unit cell in reciprocal space at **q**. In practice, the Green's
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functions coefficients can also be measured according to the following
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formula,
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.. raw:: html
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<center><b>G</b><sub>kα,k'β</sub>(<b>q</b>) =
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<<b>R</b><sub>kα</sub>(<b>q</b>)•<b>R</b><sup>*</sup><sub>k'β</sub>(<b>q</b>)>
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- <<b>R</b>><sub>kα</sub>(<b>q</b>)•<<b>R</b>><sup>*</sup><sub>k'β</sub>(<b>q</b>),
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</center>
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where **R** is the instantaneous positions of atoms, and <**R**> is the
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averaged atomic positions. It gives essentially the same results as
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the displacement method and is easier to implement in an MD code.
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Once the force constant matrix is known, the dynamical matrix **D** can
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then be obtained by
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.. raw:: html
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<center><b>D</b><sub>kα, k'β</sub>(<b>q</b>) = (m<sub>k</sub>m<sub>k'</sub>)<sup>-1/2</sup> <b>Φ</b><sub>kα,k'β</sub>(<b>q</b>)</center>
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whose eigenvalues are exactly the phonon frequencies at **q**.
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This fix uses positions of atoms in the specified group and calculates
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two-point correlations. To achieve this. the positions of the atoms
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are examined every *Nevery* steps and are Fourier-transformed into
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reciprocal space, where the averaging process and correlation
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computation is then done. After every *Noutput* measurements, the
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matrix **G**(**q**) is calculated and inverted to obtain the elastic
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stiffness coefficients. The dynamical matrices are then constructed
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and written to *prefix*.bin.timestep files in binary format and to the
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file *prefix*.log for each wavevector **q**.
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A detailed description of this method can be found in
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(:ref:`Kong2011 <Kong2011>`).
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The *sysdim* keyword is optional. If specified with a value smaller
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than the dimensionality of the LAMMPS simulation, its value is used
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for the dynamical matrix calculation. For example, using LAMMPS ot
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model a 2D or 3D system, the phonon dispersion of a 1D atomic chain
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can be computed using *sysdim* = 1.
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The *nasr* keyword is optional. An iterative procedure is employed to
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enforce the acoustic sum rule on Φ at Γ, and the number
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provided by keyword *nasr* gives the total number of iterations. For a
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system whose unit cell has only one atom, *nasr* = 1 is sufficient;
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for other systems, *nasr* = 10 is typically sufficient.
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The *map_file* contains the mapping information between the lattice
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indices and the atom IDs, which tells the code which atom sits at
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which lattice point; the lattice indices start from 0. An auxiliary
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code, `latgen <http://code.google.com/p/latgen>`_, can be employed to
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generate the compatible map file for various crystals.
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In case one simulates an aperiodic system, where the whole simulation box
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is treated as a unit cell, one can set *map_file* as *GAMMA*, so that the mapping
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info will be generated internally and a file is not needed. In this case, the
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dynamical matrix at only the gamma-point will/can be evaluated. Please keep in
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mind that fix-phonon is designed for cyrstals, it will be inefficient and
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even degrade the performance of lammps in case the unit cell is too large.
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The calculated dynamical matrix elements are written out in
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:doc:`energy/distance^2/mass <units>` units. The coordinates for *q*
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points in the log file is in the units of the basis vectors of the
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corresponding reciprocal lattice.
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Restart, fix_modify, output, run start/stop, minimize info
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""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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No information about this fix is written to :doc:`binary restart files <restart>`.
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The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
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fix. You can use it to change the temperature compute from thermo_temp
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to the one that reflects the true temperature of atoms in the group.
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No global scalar or vector or per-atom quantities are stored by this
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fix for access by various :ref:`output commands <4_15>`.
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Instead, this fix outputs its initialization information (including
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mapping information) and the calculated dynamical matrices to the file
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*prefix*.log, with the specified *prefix*. The dynamical matrices are
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also written to files *prefix*.bin.timestep in binary format. These
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can be read by the post-processing tool in tools/phonon to compute the
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phonon density of states and/or phonon dispersion curves.
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No parameter of this fix can be used with the *start/stop* keywords
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of the :doc:`run <run>` command.
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This fix is not invoked during :doc:`energy minimization <minimize>`.
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Restrictions
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""""""""""""
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This fix assumes a crystalline system with periodical lattice. The
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temperature of the system should not exceed the melting temperature to
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keep the system in its solid state.
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This fix is part of the USER-PHONON package. It is only enabled if
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LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
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This fix requires LAMMPS be built with an FFT library. See the
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:ref:`Making LAMMPS <start_2>` section for more info.
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Related commands
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""""""""""""""""
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:doc:`compute msd <compute_msd>`
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Default
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"""""""
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The option defaults are sysdim = the same dimemsion as specified by
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the `dimension <dimension>`_ command, and nasr = 20.
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----------
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.. _Campana:
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**(Campañá)** C. Campañá and
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M. H. Müser, *Practical Green's function approach to the
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simulation of elastic semi-infinite solids*, `Phys. Rev. B [74], 075420 (2006) <http://dx.doi.org/10.1103/PhysRevB.74.075420>`_
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.. _Kong:
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**(Kong)** L.T. Kong, G. Bartels, C. Campañá,
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C. Denniston, and Martin H. Müser, *Implementation of Green's
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function molecular dynamics: An extension to LAMMPS*, `Computer Physics Communications [180](6):1004-1010 (2009). <http://dx.doi.org/10.1016/j.cpc.2008.12.035>`_
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L.T. Kong, C. Denniston, and Martin H. Müser,
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*An improved version of the Green's function molecular dynamics
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method*, `Computer Physics Communications [182](2):540-541 (2011). <http://dx.doi.org/10.1016/j.cpc.2010.10.006>`_
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.. _Kong2011:
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**(Kong2011)** L.T. Kong, *Phonon dispersion measured directly from
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molecular dynamics simulations*, `Computer Physics Communications [182](10):2201-2207, (2011). <http://dx.doi.org/10.1016/j.cpc.2011.04.019>`_
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Section_commands.html#comm
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