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

MEAMfit v1.02. Changes: various bug fixes; speed of single-shot energy and force calculations (not optimization) increased by ×10; 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 un...

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Vydané v:	Computer physics communications Ročník 203; s. 354 - 355
Hlavný autor:	Duff, Andrew Ian
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Elsevier B.V 01.06.2016
Predmet:	Catalogues Embedded atom method Fitting Interatomic potential Lattice vibrations Mathematical models Optimization Run time (computers) Summaries UNIX (operating system) Windows (computer programs) Interatomic potential Fitting Lattice vibrations
ISSN:	0010-4655, 1879-2944
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