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Examples

Convert a file to another file

• atomsk initial.cfg final.xsf

  This will convert the file initial.cfg (CFG format) into final.xsf (XSF format).

Convert a file to another format

• atomsk file.cfg xsf

  This will convert file.cfg (CFG format) into file.xsf (XSF format).

Convert a file to several other formats

• atomsk file.cfg xsf lmp

  This will convert file.cfg (CFG format) into file.xsf (XSF format) and file.lmp (LAMMPS data).

Create a unit cell of fcc aluminum with a given crystal orientation

• atomsk --create fcc 4.02 Al orient [0-11] [100] [011] cfg

  This uses the mode --create to create a unit cell of fcc aluminum with the crystallographic orientation X=[011], Y=[100], Z=[011].

Using options

Please read the section about options. Several options can be used in a single command-line like in the example below.

• atomsk unitcell.xyz -duplicate 20 10 1 -deform x 2 0.33 final.xsf lmp

  This will read unitcell.xyz (XYZ format), duplicate it to form a 20x10x1 supercell, then deform it by 2% along the X direction (using a Poisson ratio of 0.33), and then write the final system to final.xsf (XSF format) and final.lmp (LAMMPS data).

More examples

The folder "examples" provided with the program contains some commented bash scripts that make use of Atomsk. The comments are intended to be ignored by the computer, not by you -read them to better understand the scripts. You may also modify those scripts to test the program.

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