Please, when using this tool, cite:

J. R. M. Monteiro, & Henrique Pecinatto. (2022). pdos-sum.sh/tools-for-quantum-espresso (v1.0). Zenodo. https://doi.org/10.5281/zenodo.5976058

pdos-sum.sh

1. The pdos-sum.sh program is an auxiliary tool for sumpdos.x from the
open-source Quantum ESPRESSO suite for quantum simulation of materials;

2. The current version does not treat calculation results with spin-orbit interaction. Further implementation is under development;

3. pdos-sum.sh must be executed inside the folder where the output files of the PDOS
calculation are present;

4. As a precaution, the program performs a backup of the original data before executing
the sum;

5. The syntax for running the program is: bash pdos-sum.sh

6. At the end of the execution, two folders will be generated, namely:
a) original_data
b) pdos-data

 The pdos-data folder contains all files of interest to plot the graphs.                
 The meaning of nomenclatures are the following:                                        

 x) X_orb_k.dat, with k=s,p,d,f : Contribution of the k orbitals from X atom;           
 y) k_orb.dat, with k=s,p,d,f : Contribution of the k orbitals from all atoms;          
 z) X.dat: Contribuition of all orbitals from X atom                                    

hope we have helped,
J. R. M. Monteiro | joziano@protonmail.com
Henrique Pecinatto | pecinatto@ufam.edu.br
Manaus, Amazonas, Brasil.