ABINIT TUTORIAL PDF

Matgenb website How to use the tutorials The repository contains the input required to run the lessons on Abipy, as well as the input files, the main output in text format and the netcdf files. There are several options available to you depending on the software installed on your machine. Click the Launch Binder badge to start a Docker image. The image contains Abinit, AbiPy and all the other python dependencies required to run the code inside the jupyter notebooks. The notebook will be opened in your browser after building.

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Matgenb website How to use the tutorials The repository contains the input required to run the lessons on Abipy, as well as the input files, the main output in text format and the netcdf files. There are several options available to you depending on the software installed on your machine.

Click the Launch Binder badge to start a Docker image. The image contains Abinit, AbiPy and all the other python dependencies required to run the code inside the jupyter notebooks. The notebook will be opened in your browser after building. Go into the abitutorials directory and click the index. Select e. See also the other options available in the Cell tab. Install AbiPy, Abinit and Jupyter on your machine see later and use the python scripts as well as the netcdf files in the github repository you also need git , like a real pythonista.

You will need to execute the jupyter notebooks, and thus install all the required dependencies: python, jupyter, abipy, abinit and obviously a web browser DOH! Of course, choosing between these options depends on what is your actual interest with Abipy. You might only be interested in getting a flavour of how to use Abipy or what are these Abipy tutorials , without actually using Abipy. Then options 1 or 2 are convenient. However, if you really plan to use Abipy, we suggest you choose 2 or 3.

Really running the examples is the most efficient use of the tutorial. Of course, in order to use Abipy, you will obviously need to install it, as well as to install abinit.

Choosing 2 only spare you the possible trouble of installing jupyter. The installation of Abipy and abinit also using git in a coherent way is presented in the Abipy README on Github , or in the stable version of the Abipy doc , If you opt for option 3, after installing jupyter as described below, in addition to AbiPy and abinit, you will have to open the notebook in your browser jupyter notebook FILE.

Be sure to install it in the same conda environment as Abipy and abinit, though. Inside the abitutorials directory, issue conda install --file. Among the list, graphviz and python-graphviz, in order to allow the full visualization of figures in the tutorials, and pybtex if you want to extract references from CIF files.

After installing jupyter, we can launch one of the notebooks as described above. Then look at the python script and use:. Please consult the AbiPy documentation for further details.

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ABINIT : the tutorial

Have also a look at kpt and iscf. It is now time to have a look at the two output files of the run. First, open the log file. You can begin to read it. It is nasty.

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It is implicit that in "real life", you should do a convergence test with respect to ecut Here, a suitable ecut is given to you. It will allow to obtain 0. When you have read the input file, you can run the code, as usual it will run for a few seconds. Then, read the output file, and note the total energy.

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