Top network posts
- 29 What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?
- 25 What is the largest material that has been studied using density functional theory?
- 23 Enforce a space group on a given crystal structure
- 22 What are some materials discovered from first-principles calculations that ended up being incorporated in a commercial product?
- 21 k-points and ENCUT convergence tests before or after relaxation?
- 21 Available methods and codes for materials discovery / crystal structure prediction?
- 20 Why do we have so many DFT codes (softwares)? Are they redundant?
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