Author Topic: problem in bias dependent charge transfer and mulliken population analysis  (Read 2678 times)

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Offline Sabyasachi Sen

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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

Offline Sabyasachi Sen

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Sir/Madam,

please respond.

Offline mlee

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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.

Offline Anders Blom

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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.