vasp-dev / py4vasp

Python interface for VASP
https://vasp.at/py4vasp/latest/
Apache License 2.0
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Partial charges and stm #144

Closed MichaelWolloch closed 6 months ago

MichaelWolloch commented 8 months ago

Implements the handling of partial charge densities and the simulation of constant-height and constant-current STM images in the Tersoff-Hamann approximation.

Plotting of the STM is still a prototype and should be moved to a different module for plotting contours and heat-maps.

Branch 735 of the VASP code will need to be merged to write partial charges to hdf5, which will probably happen in 6.5