QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: wot19920302 on September 8, 2017, 14:46

Title: How does ATK obtain charge distribution on individual atom in *.out file?
Post by: wot19920302 on September 8, 2017, 14:46

Dear Quantumwise staffs：
          When we finish scf, we can get *.out file that reports charge distribution on every atom like figure1 (rectangled by black lines). I wonder how does ATK justice which electron belong to which atom? Are these distribution the same with  Mulliken population or not? Can I use these data to calculate net magnetic moment?  :-\
Best

Title: Re: How does ATK obtain charge distribution on individual atom in *.out file?
Post by: Petr Khomyakov on September 11, 2017, 10:02

It is correct, this distribution corresponds to the Mulliken population for individual atoms. You can certainly use it for calculating the total magnetic moment. You may also directly calculate the Mulliken population as an analysis object, and compute the magnetic moment as described in the following forum post https://quantumwise.com/forum/index.php?topic=3152.msg14487#msg14487.