problem in bias dependent charge transfer and mulliken population analysis

[Sabyasachi Sen]

While running a voltage dependent mulliken population analysis and bias dependent charge transfer,   I getting error code,

Traceback (most recent call last):
  File "mulliken-analysis.py", line 24, in <module>
    builder = calculator_builder()(configuration_list[0], calculator)
NameError: name 'calculator_builder' is not defined


Related input and log file is shared herewith.

kindly help

[Sabyasachi Sen]

Sir/Madam,

please respond.

[mlee]

Your script is the customized one and this error is from "name 'calculator_builder' is not defined".
Actually, I don't know the 'calculator_builder'.

Please see the manual to use the script.
https://docs.quantumwise.com/manual/Types/MullikenPopulation/MullikenPopulation.html#mullikenpopulation-c

You can also use the GUI (NanoLab) which is very easy to analyze the MullikenPopulation.
You just open the Scripter and add the Analysis from File(load your calculation) and MullikenPolulation.

[Anders Blom]

Where did you get the script from? I see the intention, to compute the net Mulliken charges, and it should work, but only if a self-consistent calculation was run on the structure.
Your script at least has the correct syntax calculator._builder(), but in your post the error messages says calculator_builder() which indeed would be wrong.