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Andrew Rosen's user avatar
Andrew Rosen's user avatar
Andrew Rosen's user avatar
Andrew Rosen
  • Member for 4 years, 1 month
  • Last seen more than a week ago
26 votes
Accepted

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

25 votes

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

23 votes

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?

23 votes

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

22 votes
Accepted

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

20 votes
Accepted

How to calculate diffraction pattern from a model of unit cell?

20 votes
Accepted

Tools for high-throughput DFT studies?

19 votes
Accepted

What are some servers that are able to host and share our research data?

18 votes

I am a beginner in DFT. What are some resources that could help me to learn the basics?

18 votes

What is the appropriate way of determining a value for the Hubbard-like potential U for LDA+U / GGA+U calculations?

17 votes
Accepted

Database or repository with values for the Hubbard potential U?

17 votes
Accepted

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

14 votes
Accepted

Extract coordination sphere from crystal structure

13 votes
Accepted

Are plane-wave basis sets reliable for modeling adsorption processes?

13 votes
Accepted

Enforce a space group on a given crystal structure

13 votes
Accepted

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

13 votes

Semi-infinite surfaces for adsorption: a valid approach?

13 votes

Supercomputers around the world

12 votes
Accepted

When are atomic-orbital-basis (rather than plane-wave) methods appropriate in periodic DFT?

12 votes

In DFT, if I complete a convergence test once, then want to study a different system with the same atoms, do I have to do a new convergence test?

12 votes
Accepted

What does occupations='tetrahedra' mean in Quantum ESPRESSO?

11 votes

Which property should be used for a DFT convergence test? Is energy always the best, or should convergence be tested for a different property?

11 votes

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

11 votes

The upper limit for the atomic adsorption energy value on a slab surface?

10 votes
Accepted

Which properties of a material calculated using density functional theory are affected by smearing?

10 votes
Accepted

What are the pitfalls for the simulation of MOF materials with VASP?

10 votes
Accepted

What are the methods that can be used to ensure that an optimized geometry is a local minimum?

10 votes

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

9 votes
Accepted

How to take periodic snapshots while running a simulation in VASP?

9 votes
Accepted

How to perform HSEsol in VASP calculations?