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rohskopf
2023-01-24 13:05:47 -07:00
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doc/src/pair_meam.rst
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@ -11,7 +11,9 @@ Syntax
.. code-block:: LAMMPS
pair_style meam
pair_style meam [ms]
* ms = use multi-state MEAM (optional)
Examples
""""""""
@ -351,6 +353,14 @@ Most published MEAM parameter sets use the default values *attrac* = *repulse* =
Setting *repuls* = *attrac* = *delta* corresponds to the form used in several
recent published MEAM parameter sets, such as :ref:`(Valone) <Valone>`
The optional *ms* flag activates multi-state MEAM (MS-MEAM) according to :ref:`(Baskes2) <Baskes2>`.
This requires 6 extra parameters in the MEAM library file, resulting in 25 parameters ordered like:
elt, lat, z, ielement, atwt, alpha, b0, b1, b2, b3, b1m, b2m, b3m, alat, esub, asub,
t0, t1, t2, t3, t1m, t2m, t3m, rozero, ibar
The 6 extra MS-MEAM parameters are *b1m, b2m, b3m, t1m, t2m, t3m*.
----------
.. include:: accel_styles.rst
@ -421,6 +431,10 @@ none
**(Baskes)** Baskes, Phys Rev B, 46, 2727-2742 (1992).
.. _Baskes2:
**(Baskes2)** Baskes, Phys Rev B, 75, 094113 (2007).
.. _Gullet:
**(Gullet)** Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003). DOI:10.2172/918395