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#              Title: Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors              #
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#              Authors: Jiaqi Zhou, Samuel Poncé, and Jean-Christophe Charlier                #
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%                  Introduction to the python script : gen_win_in.py                          %
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gen_win_in.py: A post-processing python script

Functions: Extract DFT calculations' information
           Generate Wannier90 input including projection module 
           Submit job for Wannierization 


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%                  Introduction to the data package : IIIV_MXene_data/                        %
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There are 6 folders for the calculation of 6 materials, GaAs, InAs, GaSb, InSb, Sc2CCl2, and Y2CBr2. 

The pseudopotentials used in DFT calculation are given in pseudopotentials/.  

Folders of GaAs, InAs, GaSb, and InSb include two sub-folders 1edoping/ and 2hdoping/, 
respectively denoting the electron doping of 1e13 cm^-2 and the hole doping of 2e13 cm^-2. 

Folder of Sc2CCl2 and Y2CBr2 only include one sub-folder 2hdoping/, 
denoting the hole doping of 2e13 cm^-2. 

Every sub-folder includes:
relax/:             The structural optimization considering doping. 
scf/:               The self-consistent fully-relativistic calculation.  
scf-SR/:            The self-consistent scalar-relativistic calculation, only for phonon calculation.  
nscf/:              The non-self-consistent calculation.  
bands/:             The electron and phonon dispersions of ab initio calculation and Wannier functions. 
phonon/:            The DFPT calculation of doped systems. q=0 calculation is given as an example. 
EPW/:               The charge conductivity calculations of doped systems. 
Wannierization/:    The Wannierization for SHC calculation. 
SHC/:               The energy-dependent SHC calculation. 
spin_Berry/:        The k-resolved spin Berry curvature. 

The released QE v.7.1, EPW v.5.8, and Wannier90 v.3.1.0 codes are used. 
Note that in a 2D system, the conductivity's unit should be e^2/h or Ohm^-1.
For unit conversion, the output value in epw2.out with the unit of [Ohm.cm]^-1 
should be multiplied by the thickness of calculated cell. 
Namely, using the area to replace the volume in conductivity formula.  


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%                  Introduction to the data package : HT_database/                            %
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There are 216 folders for the calculation of monolayer semiconductors. 

Every folder is named by the material's formula and space group. 

Every folder includes:

aiida.in:           The self-consistent fully-relativistic calculation input. 
aiida.out:          The self-consistent fully-relativistic calculation output.           
aiida.win:          The Wannierization input.     
aiida.wout.cut:     The Wannierization output, generated by (head -500; tail -500)<aiida.wout.     
aiida_band.dat:     The Wannier bands. 
aiida_hr.dat:       The Wannier Hamiltonian. 

The released QE v.7.2 and Wannier90 v.3.1.0 codes are used. 
The PseudoDojo of nc-fr-04_pbe_standard_upf version is used for all elements. 

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The prefix name for all the materials' calculations is always 'aiida' which does not influence calculations. The material is given by folder name.