Visualization Challenge QE

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Visualization Challenge set using Quantum ESPRESSO

Plot: Spin density map -from Quantum ESPRESSO Calculations

We uploaded a spin density map file obtained from Quantum ESPRESSO calculation, you can see a coordinate file, (included in main quantum espresso input file), cube file (can be loaded in VMD or VESTA directly). and a raw plot file (you can use python or other tools ). Cube files are coordinate files with spin up and spin down data.

Challenge:

To win a visualization competition, we would like you to make an aesthetically pleasing and scientifically meaningful plot. You can use one single plot or combine multiple plots using your favourite tool.

Suggested Software

You can use combination of VMD , VESTA and python to generate graphics


Model New Results

Software Used

Quantum Espresso

QuantumEspressoLogo.jpg

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components.


For more details see Quantum Espresso .