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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ASE GPAW variable cell relaxation

Ive been trying to do a vc relax using GPAW and ASE on the BaTiO3 unitcell. The input file is as below: ...
Atom's user avatar
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3 votes
1 answer
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Is it possible to do a vc-relax calculation using GPAW?

I wanted to do a variable-cell relaxation calculation using GPAW (similar to the one present in quantum ESPRESSO). It would be nice if I could get pointers on how to approach this. ...
Atom's user avatar
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1 vote
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GPAW get_wigner_seitz_ldos Error

I was trying to use the get_wigner_seitz_ldos function of GPAW for a toy system (calculated using Gamma point only), and I'm getting the below error. Any ideas how to fix this? Thanks! ...
Nata Lya's user avatar
4 votes
2 answers
130 views

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 ...
Akshit Dhillon's user avatar
7 votes
1 answer
92 views

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 &...
Jellium mind's user avatar
4 votes
2 answers
298 views

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 ...
Akshit Dhillon's user avatar
5 votes
1 answer
270 views

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 "...
Jellium mind's user avatar
2 votes
0 answers
71 views

d-band center calculation from GPAW code [closed]

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?
Desu's user avatar
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6 votes
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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 ...
user9725's user avatar
  • 111
8 votes
1 answer
800 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 ...
jboy's user avatar
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6 votes
1 answer
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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 ...
Ashique Lal's user avatar
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7 votes
1 answer
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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 ...
Jason M Gray's user avatar
5 votes
1 answer
1k 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 ...
Hitanshu Sachania's user avatar
14 votes
2 answers
824 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 ...
Tristan Maxson's user avatar
15 votes
1 answer
390 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 ...
livars98's user avatar
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19 votes
4 answers
708 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 ...
Cody Aldaz's user avatar
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23 votes
4 answers
2k 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 ...
Michael F. Herbst's user avatar
32 votes
2 answers
1k 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 ...
Mithridates the Great's user avatar
31 votes
3 answers
517 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 ...
Tyberius's user avatar
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