Andrew Rosen

Member for 3 years, 1 month
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Score Activity Newest

25

k-points and ENCUT convergence tests before or after relaxation?

Aug 2, 2020

23

What are good ways to reduce computing time when working with large systems in VASP?

May 1, 2020

22

Why do we have so many DFT codes (softwares)? Are they redundant?

May 1, 2020

22

Available methods and codes for materials discovery / crystal structure prediction?

May 1, 2020

20

Given that Kohn-Sham DFT is strictly a ground-state method (at 0 K), how is it sufficient to describe materials in real-life applications?

Jun 9, 2020

Questions

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33

What are the positives and negatives of periodic DFT codes that don't use plane-wave basis sets?

May 1, 2020

26

What is the largest material that has been studied using density functional theory?

May 1, 2020

22

Enforce a space group on a given crystal structure

May 2, 2020

21

What are some materials discovered from first-principles calculations that ended up being incorporated in a commercial product?

May 1, 2020

19

Promising functionals for transition metal chemistry

Oct 10, 2020

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density-functional-theory

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vasp

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reference-request

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convergence-test

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software

56

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Reputation

+10

What are the pre/post processing tools available for VASP?

+10

Extract coordination sphere from crystal structure

+10

Where to obtain MOF structures suitable for carrying out DFT simulations?

+10

How to generate the high symmetry paths for band structure calculations?

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