First steps in Yambopy

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A typical yambo calculation proceeds as follows:

  • Obtain the ground state properties from a DFT code (pw.x or abinit) First steps: a walk through from DFT to optical properties
  • Create the yambo netCDF databases using the corresponding interface: (p2y for pw.x or a2y for abinit)
  • Run yambo once to complete the database
  • Run yambo specifying the run-levels
  • Edit the yambo input file
  • Run yambo
  • Plot the data results

Since many of the parameters of the calculation have to be converged the user might end up running the last three steps many times. This is rather time-consuming without an automatization script.

The yambopy project aims to provide a simple set of python scripts to read and edit yambo input files. The primary objective is to make the convergence tests easier.

A quick way to start using Yambopy is described here.

  • Enter in a node and create in the scratch a folder
ssh -Y tutoXY@cecam; ssh -Y node0XY
cd /home/scratch
mkdir your_name; cd your_name
  • Clone yambopy from the git repository
git clone https://github.com/henriquemiranda/yambopy.git
  • Enter into the yambopy folder and install
cd yambopy
python setup.py install --user
  • Now yambopy is ready for use! Just go to tutorials folder and follow the docs!
cd tutorial/bn

And go to GW tutorial. Convergence and approximations (BN) or Bethe-Salpeter equation tutorial. Optical absorption (BN).

You can find all the documentation of yambopy here http://yambopy.readthedocs.io/en/latest/index.html