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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20
votes
4answers
463 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
703 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 ...
13
votes
2answers
301 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 ...
7
votes
1answer
44 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 ...