QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: lknife_ATK on November 26, 2019, 07:50

Title: About the ElectrostaticPotential (How can I get this plot using ATK)?
Post by: lknife_ATK on November 26, 2019, 07:50

Dear ATK experts,

I want to know if ATK can get the attached plot, which was calculated using vasp. The Y-axis showing in this graph is "ElectrostaticPotential". However, I am not sure if it is the "ElectrostaticPotential" in Quantum ATK, since the unit of this graph is "eV", not the unit "V" for EDP plot of ATK. 

Can anybody here help me with this problem? Thanks a lot for your kind help!

Best,
lknife_ATK

Title: Re: About the ElectrostaticPotential (How can I get this plot using ATK)?
Post by: lknife_ATK on December 2, 2019, 14:50

I have asked for help here for many days.

Is there anyone who can help me with this issue? I really appreciate you for your kind!

Title: Re: About the ElectrostaticPotential (How can I get this plot using ATK)?
Post by: Petr Khomyakov on December 3, 2019, 09:38

In QuantumATK, the Hartree potential and Effective potential are in eV. I guess you need difference between the Hartree potentials to reproduce the figure in the paper, unless VASP's electrostatic potential in the paper refers to the effective potential; I do not know what exactly was outputted by the authors to do that plot. For that, you should contact the authors or maybe it is written somewhere in the paper. 

Title: Re: About the ElectrostaticPotential (How can I get this plot using ATK)?
Post by: lknife_ATK on December 3, 2019, 13:17

Thank you very much for your valuable advice! I will try as you suggested.