Author Topic: Charge Density Plots  (Read 6016 times)

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Offline markmick

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Charge Density Plots
« 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

Offline Anders Blom

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Offline Kim_W

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Re: Charge Density Plots
« Reply #2 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.

Offline Jess Wellendorff

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Re: Charge Density Plots
« Reply #3 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

Offline Kim_W

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Re: Charge Density Plots
« Reply #4 on: November 28, 2017, 06:23 »
What's the main difference between "Charge density" in VASP and "Electron density" in ATK?

Offline Ulrik G. Vej-Hansen

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Re: Charge Density Plots
« Reply #5 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.