SIGRES file (GW)ΒΆ

This example shows how to visualize the QP results stored in the SIGRES produced by the GW code (sigma run)

  • ../_images/sphx_glr_plot_qps_001.png
  • ../_images/sphx_glr_plot_qps_002.png
  • ../_images/sphx_glr_plot_qps_003.png
  • ../_images/sphx_glr_plot_qps_004.png
  • ../_images/sphx_glr_plot_qps_005.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()
/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()
/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()

import abipy.data as abidata
from abipy.abilab import abiopen

sigres = abiopen(abidata.ref_file("tgw1_9o_DS4_SIGRES.nc"))

# Printout of the QPState results
#sigres.print_qps()

sigres.plot_qps_vs_e0(tight_layout=True, title="QP data vs KS energy")

sigres.plot_qpgaps(title="QP direct gaps")

sigres.plot_qpgaps(plot_qpmks=True, title="QP - KS direct gap")

sigres.plot_qpbands_ibz()

sigres.plot_ksbands_with_qpmarkers(fact=1000)

sigres.close()

Total running time of the script: ( 0 minutes 1.755 seconds)

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