vossjo / ase-espresso

ase interface for Quantum Espresso
GNU General Public License v3.0
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Wf fix #8

Closed chuanshi closed 9 years ago

chuanshi commented 9 years ago

a bunch of fixes to get_work_function

1) fixed improper behavior when the dipole correction was near the edge of the cell 2) added ability (default=False) to plot esp in the cell and show where the work functions are 3) added option (default=True) to remove the generated pot.xsf as this file is generally extraneous and relatively large