QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sabyasachi Sen on July 23, 2018, 15:25

Title: problem in bias dependent charge transfer and mulliken population analysis
Post by: Sabyasachi Sen on July 23, 2018, 15:25

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

Title: Re: problem in bias dependent charge transfer and mulliken population analysis
Post by: Sabyasachi Sen on July 27, 2018, 14:01

Sir/Madam,

please respond.

Title: Re: problem in bias dependent charge transfer and mulliken population analysis
Post by: mlee on July 30, 2018, 13:58

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.

Title: Re: problem in bias dependent charge transfer and mulliken population analysis
Post by: Anders Blom on October 2, 2018, 22:43

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.