Questions tagged [plane-waves]
Questions about plane-wave basis sets.
7
questions
8
votes
1answer
245 views
Energy cut-off test meaning in atomic-like basis functions' DFT
I have been using SIESTA code to perform some practicals in my college and I have run energy cut-off tests before calculating properties of semi-conductors or insulator. As far as I am concerned, ...
9
votes
0answers
65 views
How to solve general wave equation and dispersion relation using Fourier series?
In this paper (open access), the authors used Fourier series with most general wave equation to find the dispersion relation. I am presenting some main equations as snippets to depict their solution. ...
14
votes
1answer
91 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
80 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
340 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
320 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 ...
19
votes
3answers
317 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 ...
