MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code

Duff, A

DOI

10.1016/j.cpc.2015.05.016.

Publisher

Data Archiving and Networked Services (DANS)

Abstract

MEAMfit v1.02. Changes: various bug fixes; speed of single-shot energy and force calculations (not optimization) increased by x10; elements up to Cn (Z=112) now correctly read from vasprun.xml files; EAM fits now produce Camelion output files; changed max number of vasprun.xml files to 10,000 (an unnecessary lower limit of 10 was allowed in the previous version). The original version of this program (AEWY_v1_0) may be found at dx.doi.org/10.1016/j.cpc.2015.05.016

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MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code

Abstract

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MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code

Abstract

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