Questions tagged [plane-waves]

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14
votes
1answer
84 views

Is basis set superposition error reduced when using the GAPW method?

CP2K implements the Gaussian and Augmented Planewaves (GAPW) approach for all-electron calculations. My understanding is that the GAPW method involves using atom-centered Gaussian type orbitals to ...
9
votes
2answers
75 views

Suggested cutoff for high level VASP calculations

I am new at VASP, and apparently, cutoff convergence is not something like kpoint convergence. Is using ENCUT=1.5xENMAX can be justified? For RPA, GW and MP2 ...
10
votes
2answers
220 views

Are meta-GGA functionals SCAN (and its variants) ok to use in planewave DFT with the PBE pseudopotentials?

The meta-GGA SCAN functional has been there for a while. Despite the lack of SCAN (ultrasoft/PAW) pseudopotentials, various works used it in plane-wave pseudopotential calculations with ...
13
votes
2answers
295 views

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

For example, GPAW supports both plane-wave and atomic-orbital basis methods. I know that atomic-orbital basis methods can have difficulty with electrons occupying vacancies for example, but what ...
18
votes
3answers
270 views

How to do periodic DFT calculations using Quantum ESPRESSO?

I have only done quantum mechanical computations using non-periodic wavefunctions. I'd like to try to periodic-wavefunction density functional theory. Quantum ESPRESSO seems like a good package ...