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eam_database生成合金势文件

2023-07-08 18:11:28

[toc]

compile create.f

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cd lammps/tools/eam_database/
gfortran create.f
# generate a.out file

edit EAM.input

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&funccard
atomtype='Au'
&end
&funccard
atomtype='Ti'
&end
&funccard
&end

create an *.eam.alloy potential file

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./a.out < EAM.input

Usage

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pair_style eam/alloy
pair_coeff * * AuTi.eam.alloy Au Ti

References

Tags: Lammps EAM
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