Questions tagged [gpaw]
For questions about GPAW, a Python based DFT code based on the projector-augmented-wave (PAW) method and the atomic simulation environment (ASE)
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How to Create a 2D Structure of Boron (Brophene) using ASE?
Unlike Graphene and MoS2, For borophene, I didn't find any inbuilt function in ASE. I have tried to make it, but i failed. So If anyone could help me, it will be great help.
Since brophene has ...
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What is just "LDA" in GPAW?
When using GPAW with the option xc='LDA', which of the potentials in https://tddft.org/programs/libxc/functionals/ is used ? Or which combination of them? Is it &...
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Copper FCC structure using ASE (Atomic Simulation Environment) library in python
I want to create a FCC structure using ASE (atomic simulation environment). I have define the all the required parameter correctly but at the time when i add GPAW calculator. The output of the program ...
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What is the number of bands in GPAW?
Silicon has 6 conduction bands of interest. In GPAW tutorials for the calculation of properties of silicon, the parameters nbands which is referred as the "...
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d-band center calculation from GPAW code
How may I calculate the d-band center of metals using GPAW? In other words, how may I get the ASCII data from a gpw file?
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Getting Internal Calculator Data in ASE [closed]
I am using the framework ASE to do computational chemistry calculations. I am using the calculator GPAW with it.
How do I extract data that is internal to the calculator? I mostly want to get the ...
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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
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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