contrib/python: scan input() -- relationship between reported and actual geometries?


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Forum Vet
12:27:12 PM PDT - Thu, Aug 29th 2013
Gradients
The 18 printed numbers do not correspond to the coordinates but to the gradients, instead.
Python is printing as results the output of task, that is energy plus gradients.
If you want the DFT code to output geometries used at every energy calculation, you can add the
print geometry keyword to the DFT input section, e.g.


dft
 print geometry
end