[SIESTA-L] Energy per unit cell in the output

Mon, 08 Apr 2019 13:01:05 -0700 

Respected all,

I am trying to compare the charge density from literature by performing DFT
on a COF material, taken from literature. I want to compare the energy per
unit cell reported in the literature, with my calculations. However, I
could not find the energy per unit cell in the output files. Can I get such
quantity in the output files?

I have taken the DFT relaxed unit cell from the literature, and used the
co-ordinates reported, and performed SCF. The following file is my input
file.
Also, if I use any other name to the input file other than "INPUT_DEBUG" I
am getting an error 'No species found'.

Requesting for suggestions.

Thank you for your time and consideration. Regards

Attachment: INPUT_DEBUG
Description: Binary data

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