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Overview
This section describes the unitcell Towhee utility program. This program is used to take a towhee_coords file and duplicate it any number of times
in the x, y, and z dimensions in order to perform a larger simulation.
Compiling
unitcell is compiled using the Utility Makefile.
cd /towheebase/Utilsmake unitcell
This creates the unitcell executable that is run from the command line.
Features
When you run this program from the command line it will ask you a number of questions about the towhee_coords file that you wish to duplicate.
Those questions and a discussion of the available options are listed here. The input file is towhee_coords and the output file is
towhee_newcoords.
- Enter the original unit cell x-dimension (double precision)
The length of the box in the x-dimension in the original unit cell.
- Enter the original unit cell y-dimension (double precision)
The length of the box in the y-dimension in the original unit cell.
- Enter the original unit cell z-dimension (double precision)
The length of the box in the z-dimension in the original unit cell.
- Enter the number of atoms in the original unit cell (integer)
The number of atoms in the original towhee_coords file.
- Enter the number of new duplicates in the x-dimension (integer)
The number of times to reproduce this unit cell in the x-dimension.
- Enter the number of new duplicates in the y-dimension (integer)
The number of times to reproduce this unit cell in the y-dimension.
- Enter the number of new duplicates in the z-dimension (integer)
The number of times to reproduce this unit cell in the z-dimension.
Return to the Utility Summary page
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