QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: markmick on December 7, 2015, 00:45

Title: Charge Density Plots
Post by: markmick on December 7, 2015, 00:45

How can I create charge density plots using VNL?  I can do using VESTA (as shown), but not sure what the steps are in VNL.  I looked through the tutorials and videos, and didn't see any examples.

Mark

Title: Re: Charge Density Plots
Post by: Anders Blom on December 7, 2015, 16:03

It's in the basic tutorial
http://quantumwise.com/documents/tutorials/latest/VNLTutorial/index.html/chap.si_bandstructure.html#sect2.analysis.geometry

Title: Re: Charge Density Plots
Post by: Kim_W on November 24, 2017, 04:29

I have calculated the electron density of graphene under a 0-V/nm and 5-V/nm electric field. How can I plot the electron density difference of these two condictions like this figure.

Title: Re: Charge Density Plots
Post by: Jess Wellendorff on November 24, 2017, 07:59

The electron density is saved as a 3D Grid. Use the Grid Operations tool to compute the difference between two 3D grids, and plot that difference using either 3D Viewer or the 1D Projector, like done for 3D grids in a tutorial: https://docs.quantumwise.com/tutorials/atk_transport_calculations/atk_transport_calculations.html#voltage-drop (https://docs.quantumwise.com/tutorials/atk_transport_calculations/atk_transport_calculations.html#voltage-drop)

Title: Re: Charge Density Plots
Post by: Kim_W on November 28, 2017, 06:23

What's the main difference between "Charge density" in VASP and "Electron density" in ATK?

Title: Re: Charge Density Plots
Post by: Ulrik G. Vej-Hansen on December 14, 2017, 14:08

In ATK, the electron density is the computed density of valence electrons, i.e. not including the electrons which are defined as core electrons in the pseudo potential.

Questions on the exact definition of quantities in VASP should really be addressed to their support channels.