AbinitBandStructureMaker.py

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amarnath95
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Joined: Thu Sep 03, 2020 11:41 pm

AbinitBandStructureMaker.py

Post by amarnath95 » Thu Sep 03, 2020 11:57 pm

Hi All,

I am just starting on Abinit and aim to learn how to generate bandstructures. I have Abinit 7.4.3 and trying to run it over Windows 10 with Python 3.8.5. It seems that the python files in it are outdated like "AbinitBandStructureMaker.py". How I am supposed to work it out? Do I need to change the python codes into new ones? If so how to do it? Any kind of solution is appreciated. Thanks in advance.
Amarnath Chakraborty
Graduate Student
Department of Physics and Astronomy
University of Missouri Columbia

ebousquet
Posts: 462
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: AbinitBandStructureMaker.py

Post by ebousquet » Fri Sep 04, 2020 1:10 pm

Dear Amarnath,
You are using a very old version of Abinit plus you are running on Windows that is not supported anymore.
I would advise you to run on Linux, for example using Virtual box?
Best wishes,
Eric

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admin
Site Admin
Posts: 26
Joined: Thu Sep 17, 2009 9:49 am

Re: AbinitBandStructureMaker.py

Post by admin » Thu Oct 01, 2020 12:20 pm

Hi,

As Eric says, this script is no longer maintained.
If you want to use it with Abinit 7.4.3, you must use Python 2.7.
There is an unofficial patch on github (https://github.com/abinit/abinit/pull/26/files) that might fix your problem with Python 3 but I haven't checked it out .

BTW, with ABINIT v9, there’s a new Fortran executable (abitk) that provides
a command line interface to perform very basic post-processing.
In particular, it’s possible to use:
abitk ebands_gnuplot FILE
or
abitk ebands_xmgrace FILE
to read the eigenvalues from an external file (e.g. GSR.nc, WFK Fortran, WFK.nc …) and produce text files that can plotted either with Gnuplot or xmgrace. Other formats can be easily added if needed.

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