info file output by Octopus

[TS337653]

Hello @afatt,

I am trying to calculate the effective mass from the Octopus output.
However, when I tried to use the outputs obtained from the Octopus tutorial, I obtained the following error.

File "/<path>/octopuspy/info.py", line 74, in get_lattice_vectors
    index = self._info.index(match)
            ^^^^^^^^^^^^^^^^^^^^^^^
ValueError: '  Lattice Vectors [A]' is not in list

I checked with less and indeed did not find "Lattice Vectors [A]" in the info file.
("UnitsOutput = eV_Angstrom" was added to inp and we have confirmed that Lattice Vectors [A] is output to standard output.)

I would like to compare the input files, so could you please show me the inp when you get the tests/data_octopus.
Or could you tell me how to get "Lattice Vectors [A]" to show up in info?

Sincerely,

TS

[afatt]

@TS337653 I will look into this. For now all the input data can be found here

[TS337653]

Hi @afatt,

Thank you for sharing the link to the input file.
This is exactly the data I was hoping to reference.
Also, thank you again for allowing us to use your wonderful program.

Sincerely,
TS