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This page provides details on the parameters required to run nanoSCULPT. It uses the teddy bear example in the nanoSCULPT paper as the structure to be filled with atoms.
# nanoSCULPT: A tool to generate complex and realistic configurations for atomistic simulations # @authors: A. Prakash, M. Hummel, S. Schmauder and E. Bitzek, 2011 # # # NanoSculpt sample parameter file # Uses the Teddy bear as the enclosed volume # Crystal structure structure fcc # Epsilon added to prevent rounding errors epsilon epsilon 0.0001 # Input and Output file names eingabe teddy_scaled.obj outfile Teddy.pos # Starting value for atom numbering startnr 1 # element / structure information atomtype 0 # atom type. Important for composite structures mass 26.981538 lattice_const 4.05 #shift vector for diamond shift lattice - NOT FOR SHIFTING THE CENTER!! shiftvec 0 0 0 # vector to shift the atoms #shift center from where atoms are to be filled #center_shift 1.0 1.0 1.0 #custom box limits --> if the geometric limits of the point data is not to be used custom_box 1 box_minimal 0.0 0.0 0.0 box_maximal 500.0 500.0 500.0 # Write header info in the outfile? header 1 box_x 500.0 0.0 0.0 box_y 0.0 500.0 0.0 box_z 0.0 0.0 500.0 #coordinate axis / unit vectors of the rotated axis #rotation tensor to be put here vector1 1 0 0 vector2 0 1 0 vector3 0 0 1 #vector1 0.1772939733871711 -0.3319457098373720 -0.9264873947988458 #vector2 -0.4689601337938833 0.7991563236471940 -0.3760659028504502 #vector3 0.8652417234002370 0.5011598707950033 -0.0139837045207445
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