Author Topic: how to calculate atomic charge  (Read 70 times)

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Offline Ambika kumari

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how to calculate atomic charge
« on: May 25, 2022, 09:59 »
How to calculate atomic charge by using mulliken population and bader analysis.
 I calculated DOS, transmission spectrum, band structure. all are fine but in dos its  blank. How to correct it.
After adsorption of gas there are not any changes observed in mulliken population, what it shows, but changes in transmission spectrum and band structure are visible?

Offline AsifShah

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Re: how to calculate atomic charge
« Reply #1 on: May 26, 2022, 15:59 »
From the Mulliken Charge file I see there is no difference from ideal values. Probably your source file .py has something wrong. If possible you can share your .py file.