This example shows how to analyze the COHPCAR file produced by Lobster code <http://schmeling.ac.rwth-aachen.de/cohp/>
Use abiopen.py FILE with –expose or –print for a command line interface and –notebook to generate a jupyter notebook.
[33mCreating temporary file: /var/folders/nc/k69spyd12qv2tk3stk2xrxg40000gr/T/tmpjy3kv2_xGaAs_COHPCAR.lobster[0m COHP: Number of energies: 401, from -14.035 to 6.015 (eV) with E_fermi set 0 (was 2.298) has_partial_projections: True, nsppol: 1 Number of pairs: 2  Ga@0 --> As@1  As@1 --> Ga@0 <Figure size 640x480 with 1 Axes>
import os import abipy.data as abidata from abipy.abilab import abiopen dirpath = os.path.join(abidata.dirpath, "refs", "lobster_gaas") filename = os.path.join(dirpath, "GaAs_COHPCAR.lobster.gz") # Open the COHPCAR.lobster file (same API for COOPCAR.lobster) cohp_file = abiopen(filename) print(cohp_file) # Plot COHP. cohp_file.plot(title="GaAs COHP") # Plot integrated COHP. cohp_file.plot(what="i", title="GaAs integrated COHP") # Plot total overlap for all sites listed in `from_site_index` cohp_file.plot_site_pairs_total(from_site_index=, title="COHP total overlap for site index 0") # Plot partial crystal orbital projections for all sites listed in `from_site_index` cohp_file.plot_site_pairs_partial(from_site_index=, title="COHP with orbital projections from site index 0")
Total running time of the script: ( 0 minutes 0.518 seconds)