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USPEX

Substrate

The program prepares substrate from a POSCAR file and specified Miller's indeces, thickness of the layer, and shift.

Example: POSCAR / CIF

Authors: Pavel Bushlanov (main code), Maksim Rakitin (web interface)
POSCAR/CIF:
POSCARCIF

Note: POSCAR file must have the line with elements names!
Note: CIF file must have symmetry operators, as in the provided example!

Miller index h: default: 1, valid values: 0-10
Miller index k: default: 1, valid values: 0-10
Miller index l: default: 1, valid values: 0-10
Material layer thickness (in Å): default: 10, valid values: 0-1000
Vacuum layer thickness (in Å): default: 10, valid values: 0-1000



Last updated: 2015-12-28 13:36:27 -0500 (Mon, 28 Dec 2015)