I am trying to use the CoFFEE code to calculate the corrections due to charged defects.
In the first step, I am supposed to do a gaussian fitting for the charged defect PARCHG.
My question is how do I set the EINT and IBAND tags to get the PARCHG that corresponds to the charged defect?
Question about the PARCHG
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andreas.singraber
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Re: Question about the PARCHG
Hello!
I am sorry, but I do not understand what you are trying to do. Please be more specific about your problem and supply input and output files according to the forum posting guidelines. Thank you! Here is a Wiki page about decomposing charge densities which shows you available options.
Best,
Andreas Singraber
I am sorry, but I do not understand what you are trying to do. Please be more specific about your problem and supply input and output files according to the forum posting guidelines. Thank you! Here is a Wiki page about decomposing charge densities which shows you available options.
Best,
Andreas Singraber