Could anyone give me a step by step guide to using VASP for DFT calculations?

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SUMMARY

This discussion focuses on obtaining a clear, step-by-step guide for using VASP (Vienna Ab initio Simulation Package) for Density Functional Theory (DFT) calculations. Users express frustration with existing resources like vaspwiki, citing a lack of straightforward workflows and contradictory information. The need for a simplified and coherent guide is emphasized to facilitate effective use of VASP in computational materials science.

PREREQUISITES
  • Understanding of Density Functional Theory (DFT)
  • Familiarity with VASP (Vienna Ab initio Simulation Package)
  • Basic knowledge of computational materials science
  • Experience with input file preparation for VASP simulations
NEXT STEPS
  • Research the VASP user manual for detailed input file specifications
  • Explore tutorials on setting up DFT calculations using VASP
  • Learn about VASP's output file analysis techniques
  • Investigate common pitfalls and troubleshooting strategies in VASP simulations
USEFUL FOR

Researchers and students in computational materials science, physicists, and chemists looking to perform DFT calculations using VASP effectively.

ramana3797
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could anyone give me a step by step guide to using VASP for DFT calculations. I have tried using vaspwiki and other online resources but they don't give an easy to understand workflow and are sometimes contradictory.
 
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VASP = Vienna Ab initio Simulation Package.
DFT = Density Functional Theory.
 
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Baluncore said:
VASP = Vienna Ab initio Simulation Package.
DFT = Density Functional Theory.
Discrete Fourier Transform? ( Guessing, since not sure what 'VASP' means )?
 

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