Program: BandStructureASE.py Author: Keith Butler Description: Driver for VASP calculation of the electronic band structure of a crystal. Execution: The file can be edited in the upper section to change the system and the points you want to sample. Further to this if you wish to you can alter the parameters for the VASP calculation, eg cutoffs, functionals etc. Requirements: VASP, ASE.
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View Code? Open in Web Editor NEWPython script incoporating ASE libraries. Take an initial crystal structure and perform the steps outilined in http://cms.mpi.univie.ac.at/wiki/index.php/Si_bandstructure to get a band plot.