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# README file for the entry
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# converged.json:

We provided the values of the final converged gaps and, except the case for the 2D-hBN and TiO2, the final uuid YamboWorkflow. If the minimum gap is recomputed after the convergence, we provide also the uuid of the corresponding YamboWorkflow, contained also in the AiiDA exported database (see in the corresponding README-AiiDA.txt).


# AiiDA zip file:

We provided an AiiDA compressed database, which allow to access the full provenance and the data obtained in this 
work. Explanation on how to extract the databass are contained in "README-AiiDA.txt".


# The raw_input_output.tar.gz file:

We provided the raw input and output yambo files for the simulations performed in this work, together with the quantum ESPRESSO inputs and outputs for what concerns the scf and nscf calculations needed to obtain the final converged GW result. 
Yambo files are organized following the name of the systems, and then divided into sub-directories with respect to the value of the convergence parameters: 'raw_input_output/system_name/Nb_G_kxXkyXkz_FFT/' where:

 - Nb is the number of empty states used;
 - G is the PW cutoff (in Ry) used for the screening matrix size;
 - FFT, if provided, indicates the cutoff (in Ry) on the PW expansion to perform Fast Fourier Trasforms.
 - kxXkyXkz, if provided, represents the mesh [kx,ky,kz] for the Brillouin Zone sampling.
 
Raw files are:
- aiida.in, the GW input file;
- r-*, the output report file;
- l-*, the output log file;
- o-*, the output file with quasiparticle data;

DFT inputs and outputs can be found in 'raw_input_output/system_name/DFT/'.