QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ambika kumari on May 25, 2022, 09:59

Title: how to calculate atomic charge
Post by: Ambika kumari 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?

Title: Re: how to calculate atomic charge
Post by: AsifShah 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.