Input File Description

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

TABLE OF CONTENTS

INTRODUCTION

&INPUTPP

prefix | outdir | seedname | spin_component | hubbard | exclude_ks_bands | wan2hub(i)

INTRODUCTION

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

prefix CHARACTER 
prefix of files saved by program pw.x
outdir CHARACTER
Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise 
directory containing the input data, i.e. the same as in pw.x
seedname STRING
Default: 'wannier' 
Seedname, same as for the wannier90 calculation.
spin_component STRING
Default: 'none' 
Spin component.
'up': spin up for collinear spin calculation
'down': spin down for collinear spin calculation
'none': for no-spin or non-collinear calculation
hubbard LOGICAL
Default: .FALSE. 
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.
exclude_ks_bands INTEGER
Default: 0 
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)
wan2hub(i) LOGICAL
Default: .FALSE. 
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.
This file has been created by helpdoc utility on Wed Sep 03 14:29:01 CEST 2025.