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zerothi / sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://zerothi.github.io/sisl
Mozilla Public License 2.0
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TranSIESTA reading charges from outSile adds one extra atom #314

Closed pfebrer closed 3 years ago

pfebrer commented 3 years ago

After the Voronoi charges, transiesta adds a line like:

ts-Vha:  0.27918E-01 eV

Which is parsable by the read_charge method and therefore adds one extra "atom" to the charges read. That's why inside the try/except statement that parses lines I added an int(atom_idx), which I see now that you removed.

I attached the output file.

siesta.txt

zerothi commented 3 years ago

Thanks, I didn't understand why you put it there. It should be fixed now, could you try?