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update manual

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Axel Kohlmeyer
2022-02-12 10:33:20 -05:00
parent 4343e8194c
commit d85788305d
2 changed files with 21 additions and 6 deletions
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25
doc/src/Tools.rst
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@ -277,13 +277,15 @@ at ens-lyon.fr, alain.dequidt at uca.fr
eam database tool
-----------------------------
The tools/eam_database directory contains a Fortran program that will
generate EAM alloy setfl potential files for any combination of 17
elements: Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti,
Zr, Cr. The files can then be used with the :doc:`pair_style eam/alloy <pair_eam>` command.
The tools/eam_database directory contains a Fortran and a Python program
that will generate EAM alloy setfl potential files for any combination
of the 17 elements: Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg,
Co, Ti, Zr, Cr. The files can then be used with the :doc:`pair_style
eam/alloy <pair_eam>` command.
The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov,
with updates from Lucas Hale (NIST) lucas.hale at nist.gov and is based on his paper:
The Fortran version of the tool was authored by Xiaowang Zhou (Sandia),
xzhou at sandia.gov, with updates from Lucas Hale (NIST) lucas.hale at
nist.gov and is based on his paper:
X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
144113 (2004).
@ -292,6 +294,17 @@ The parameters for Cr were taken from:
Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008).
The Python version of the tool was authored by Germain Clavier
(TU Eindhoven) g.m.g.c.clavier at tue.nl or germain.clavier at gmail.com
.. note::
The parameters in the database are only optimized for individual
elements. The mixed parameters for interactions between different
elements generated by this tool are derived from simple mixing rules
and are thus inferior to parameterizations that are specifically
optimized for specific mixtures and combinations of elements.
----------
.. _eamgn:

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doc/utils/sphinx-config/false_positives.txt
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@ -1141,6 +1141,7 @@ Geier
gencode
georg
Georg
germain
Germann
Germano
gerolf
@ -1812,6 +1813,7 @@ lsfftw
ltbbmalloc
Lua
lubricateU
lucas
lucy
Luding
Luijten