Questions tagged [gpaw]

For questions about GPAW (or about any related science which overlaps with the interests of members of the GPAW community), a Python based DFT code based on the projector-augmented-wave (PAW) method and the atomic simulation environment (ASE): https://wiki.fysik.dtu.dk/gpaw/.

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7
votes
1answer
89 views

problem using GPAW in Google Colab

I am trying to follow the following: https://peterschindler.github.io/ This is searchable on the internet and it shows how to use GPAW as an ASE calculator. The installation is done by ...
6
votes
1answer
71 views

How better is PAW available in VASP when compared to that present in PS Library?

Papers with DFT calculations that use VASP work with PAW pseudopotentials which are also available in PS Library. I assume they are different since VASP is commercial. Given that, how different are ...
7
votes
1answer
54 views

How do I find the electric field components from an FDTD simulation using GPAW?

I have been following the FDTD tutorials for GPAW, and have been able to determine how to print the electric field strength (magnitude), but not the components of the electric field. How would I do ...
3
votes
1answer
170 views

The projector augmented wave (PAW) method, pseudopotentials (PP), and exchange correlation functionals

Disclaimer: Assume the questioner is a novice in DFT Is PAW an improvement over the pseudopotential method? In terms of Perdew, Burke, and Ernzerhof (PBE) parameterization, what is the difference ...
13
votes
2answers
335 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 ...
15
votes
1answer
181 views

Can GW-BSE quasiparticle calculations only be run on norm-conserving pseudopotentials (NCPPs)? If so, why not?

I've read in some texts that GW-BSE quasiparticle calculations have only been implemented on Norm-conserving Pseudopotentials (and not Ultra-soft or PAW PPs). Is there a conceptual reason for this? I ...
19
votes
4answers
402 views

What is the status of graphics processing units in plane-wave DFT?

A few years back, I performed a few calculations of metallic slabs using VASP and the Atomic Simulation Environment (ASE). I'm by no means an expert, but I noticed that the calculations were very CPU ...
21
votes
4answers
678 views

Difficult cases for converging Kohn-Sham SCF calculations

In a recent article by Woods et. al.[1] a couple of methods for converging ground-state Kohn-Sham DFT calculations are reviewed and compared. In their test suite they give plenty of examples for badly ...
29
votes
2answers
755 views

Is there any DFT code or software that has the option to use this exact exchange-correlation energy functional?

Most of the conventional DFT codes or software use LDA, GGA, meta-GGA, PBE, etc. exchange-correlation functionals, but I'm wondering if there is any DFT code or software that uses the new generation ...
29
votes
3answers
277 views

Why does orbital-free DFT scale linearly with system size?

In answering another question here (Is there any relevant DFT formalism apart from the Kohn-Sham approach?), I came across numerous statements that Orbital-Free DFT should scale linearly with system ...