*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***

------------------------------------------------------------------------
INPUT FILE DESCRIPTION

Program: wannier2pw.x / PWscf / Quantum ESPRESSO (version: 7.5)
------------------------------------------------------------------------


Purpose of wannier2pw.x:
   Interface with wannier90 code to construct maximally localized Wannier functions
   that can be used in pw.x calculations for DFT+U.

   The code reads the _u.mat (_u_dis.mat) file which is generated by the wannier90.x program.
   Then, it builds the Bloch sums of Wannier functions and writes them on disk as .hub files
   in the temporary directory. Then these files are read by the pw.x program to perform the
   DFT+U calculations using these Wannier functions as Hubbard projectors.

Structure of the input data:
============================

   &INPUTPP
     ...
   /



========================================================================
NAMELIST: &INPUTPP

   +--------------------------------------------------------------------
   Variable:       prefix
   
   Type:           CHARACTER
   Description:    prefix of files saved by program pw.x
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       outdir
   
   Type:           CHARACTER
   Description:    directory containing the input data, i.e. the same as in pw.x
   Default:        value of the ESPRESSO_TMPDIR environment variable if set;
                   current directory ('./') otherwise
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       seedname
   
   Type:           STRING
   Description:    Seedname, same as for the wannier90 calculation.
   Default:        'wannier'
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       spin_component
   
   Type:           STRING
   Description:    Spin component.
                   'up': spin up for collinear spin calculation
                   'down': spin down for collinear spin calculation
                   'none': for no-spin or non-collinear calculation
   Default:        'none'
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       hubbard
   
   Type:           LOGICAL
   Description:    Set to .true. to use the interface between Wannier90 and PW. This will use the
                   Wannier functions as a basis to build the Hubbard projectors for DFT+U.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       exclude_ks_bands
   
   Type:           INTEGER
   Description:    This variable is used only when hubbard = .true. This variable specifies
                   how many lowest-lying Kohn-Sham bands must be excluded from the summation
                   when building the Wannier functions using Umn matrices from Wannier90
                   (those bands which are below the energy where the wannierization starts)
   Default:        0
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wan2hub(i)
   
   Type:           LOGICAL
   Description:    Set wan2hub(i) to .true. for those Wannier functions (i) which you want to use
                   as a basis to build the Hubbard projectors for DFT+U calculations. Note that
                   the total number of selected Wannier functions must match the expected
                   number of basis functions (e.g. 5 for d states, 3 for p states, etc per atom).
                   In order to selected the Wannier functions, one has to inspect the output of
                   Wannier90 calculations and see in which oredr the Wannier functions were generated.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================


This file has been created by helpdoc utility on Wed Sep 03 14:29:01 CEST 2025