X-ray diffraction patternΒΆ

This example shows how to plot the X-ray diffraction pattern with pymatgen

../_images/sphx_glr_plot_xrd_001.png

Out:

/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()

from abipy import abilab
import abipy.data as abidata

# Extract the structure (supports multiple formats e.g netcdf, Abinit input, cif, POSCAR)
# Also available via the `abistruct.py xrd FILE` command line interface.
structure = abilab.Structure.from_file(abidata.ref_file("si_scf_WFK.nc"))

import sys
if sys.version[0:3] > '2.7':
    # pmg broke py compatibility
    structure.plot_xrd()

Total running time of the script: ( 0 minutes 0.251 seconds)

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