Code for BCC Lattice Algorithm: Start Here

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SUMMARY

The discussion focuses on creating a body-centered cubic (BCC) lattice using Fortran code for simulation purposes. The user seeks guidance on writing 3D lattice coordinates, having previously implemented a simple cubic lattice. References to relevant projects and documentation, such as Tight Binding and Empirical Pseudopotential methods, are provided to assist in understanding the lattice implementation process.

PREREQUISITES
  • Understanding of Fortran programming language
  • Familiarity with lattice structures, specifically BCC and FCC lattices
  • Basic knowledge of simulation techniques in computational physics
  • Experience with 3D coordinate systems
NEXT STEPS
  • Research how to implement BCC lattice structures in Fortran
  • Explore the Tight Binding method for electronic transport simulations
  • Study the Empirical Pseudopotential method for understanding lattice interactions
  • Learn about the Korringa–Kohn–Rostoker method for advanced lattice calculations
USEFUL FOR

Researchers and students in computational physics, particularly those focusing on lattice simulations and electronic properties of materials. This discussion is beneficial for anyone looking to implement BCC lattice structures in their simulations using Fortran.

anupama sharma
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TL;DR
Can anybody help me on how to create a bcc lattice using fortran code.
I need to write a code for my simulation for which I have to create bcc lattice. Can anybody suggest how I can start since I am jumbled up this 3d lattice coordinate writing?
 
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anupama sharma said:
Summary:: Can anybody help me on how to create a bcc lattice using fortran code.

I need to write a code for my simulation for which I have to create bcc lattice. Can anybody suggest how I can start since I am jumbled up this 3d lattice coordinate writing?
What are you going to simulate? Electronic transport, phonon propagation, X-ray diffraction, what?

https://www.researchgate.net/profile/Pedro_De_Andres2/publication/235504718/figure/fig1/AS:299894012170249@1448511712769/color-online-Unit-cell-sketch-along-Bains-transformation-bcc-c-a-1-middle-fcc.png

1584112716212.png
 
I have to create primitive lattices in Fortran just for learning and the beginning of simulation for which I had already created simple cubic lattice but in bcc, I am having trouble. For reference, I can attach the code for sc that I had written...
 
FCC and BCC are relatively easy to implement.
Check out my projects on Tight Binding https://compphys.go.ro/tight-binding/ and/or Empirical Pseudopotential https://compphys.go.ro/empirical-pseudopotential/ . Some referred documentation there might help.
Also the Augmented Plane Waves post and project and/or Korringa–Kohn–Rostoker method post and project might help, although those are a little more advanced. But the lattice implementation is similar, in this case it's particularized on the FCC lattice for Cu.
 
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