forked from lijiext/lammps
23 lines
729 B
Plaintext
23 lines
729 B
Plaintext
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EAM database tool
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Xiaowang Zhou (Sandia), xzhou at sandia.gov
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based on this paper:
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X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
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144113 (2004).
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This tool can be used to create an DYNAMO-formatted EAM
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setfl file for alloy systems, using any combination
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of the elements discussed in the paper and listed in
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the EAM_code file, namely:
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Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr
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Steps:
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1) compile create.f -> a.out (e.g. gfortran create.f)
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2) edit the input file EAM.input to list 2 or more desired elements to include
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3) a.out < EAM.input will create an EAM *.set file
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4) in DYNAMO or LAMMPS lingo, this is a setfl file
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that can be used with the LAMMPS pair_style eam/alloy command
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