Hello,
I am studying Density Functional Theory, and how to make inputs and calculations for Quantum Espresso package. I have questions about the atomic positions of a crystal system and how Quantum Espresso deal with it.
In this CIF file of Gadolinium Titanium Oxide (Gd2Ti2O7), there are just 4 atoms described, and VESTA can model the accurate unit cell by applying the symmetry operations of the "F d -3 m" space group.
However, how do I make an input with this structure and atomic positions, to perform calculation using Quantum Espresso?
Dear Ricardo Tadeu Maia,
The data below may be useful:
- COMPOUND SUMMARY
Gadolinium titanium oxide (Gd2Ti2O7)
https://pubchem.ncbi.nlm.nih.gov/compound/Gadolinium-titanium-oxide-_Gd2Ti2O7
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https://www.lookchem.com/Gadolinium-titanium-oxide/
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Unlike non-periodical DFT codes, Quantum ESPRESSO uses planewave basis sets and pseudopotentials. There are many ways of writing your input file, and it all depends on what information you have or what you want to learn.
https://people.sissa.it/~degironc/2011/tutorial_surface.pdf
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