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機械工程系廖育笙

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Oct 12, 2022, 3:08:11 AM10/12/22
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Dear Professor,

I'd like to ask how should to add materials to the material library in QC?

yufei_shao

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Oct 12, 2022, 3:08:24 AM10/12/22
to 機械工程系廖育笙
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Ellad Tadmor

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Oct 16, 2022, 11:06:17 AM10/16/22
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Hello--
The distributed QC code only supports EAM potentials with parameter files stored in DYNAMO format. The "Potentials" directory contains the parameter files (*.fcn) and accompanying *.mat files that define the crystal structure and *.ref files with reference information. You can add more materials by following this format. (See also section 3.1 in the QC Reference Manual.) You can find additional parameterizations on the OpenKIM (https://openkim.org) or NIST IPR (https://www.ctcms.nist.gov/potentials/) potential repositories.
--Ellad Tadmor

yufei_shao

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Oct 16, 2022, 11:06:30 AM10/16/22
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