Structural relaxationΒΆ

This example shows how to analyze the results of a structure relaxation run using the HIST.nc file.

  • ../_images/sphx_glr_plot_hist_001.png
  • ../_images/sphx_glr_plot_hist_002.png

Out:

Full Formula (Si1 C1)
Reduced Formula: SiC
abc   :   3.064763   3.064763   3.064763
angles:  60.000000  60.000000  60.000000
Sites (2)
  #  SP        a     b      c  cartesian_forces
---  ----  -----  ----  -----  -----------------------
  0  C     -0     0     -0     [-0. -0. -0.] eV ang^-1
  1  Si     0.25  0.25   0.25  [-0. -0. -0.] eV ang^-1
/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()
/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.abilab import abiopen
import abipy.data as abidata

# Open the HIST file.
# (alternatively one can use the shell and `abiopen.py OUT_HIST.nc -nb`
# to open the file in jupyter notebook.
hist = abiopen(abidata.ref_file("sic_relax_HIST.nc"))

# The structure at the end of the structural relaxation.
print(hist.final_structure)

# Plot the evolution of the lattice parameters, forces, etotal, ...
hist.plot(tight_layout=True)

# Plot the total energy at the different relaxation steps.
hist.plot_energies(tight_layout=True)

hist.close()

Total running time of the script: ( 0 minutes 0.741 seconds)

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