# Input File Description

## Program: bgw2pw.x / PWscf / Quantum ESPRESSO (version: 7.2)

> ### TABLE OF CONTENTS

> > INTRODUCTION

> > &INPUT_BGW2PW

> > > prefix | outdir | real_or_complex | wfng_flag | wfng_file | wfng_nband | rhog_flag | rhog_file

> ### INTRODUCTION

> >     Purpose of bgw2pw.x:
> >        Converts BerkeleyGW WFN and RHO files to the format of pw.x.
> >        NO LONGER WORKING AFTER v.6.3.
> >        This can be useful, for example, if you generate the plane waves
> >        on top of the valence bands and want to diagonalize them in pw.x.
> >        Look at the documentation for SAPO code in BerkeleyGW for more information.

> >     bgw2pw.x reads common parameters from file prefix.save/data-file.xml and
> >     writes files prefix.save/charge-density.dat (charge density in R-space),
> >     prefix.save/gvectors.dat (G-vectors for charge density and potential),
> >     prefix.save/K$n/eigenval.xml (eigenvalues and occupations for nth k-point),
> >     prefix.save/K$n/evc.dat (wavefunctions in G-space for nth k-point), and
> >     prefix.save/K$n/gkvectors.dat (G-vectors for nth k-point).

> >     bgw2pw.x doesn't modify file prefix.save/data-file.xml so make changes to this
> >     file manually (for example, you will need to change the number of bands if you
> >     are using bgw2pw.x in conjunction with SAPO code in BerkeleyGW).

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

> >        &INPUT_BGW2PW
> >          ...
> >        /

## Namelist: &INPUT_BGW2PW

prefix | STRING
Status: | MANDATORY

>     prefix of files saved by program pw.x

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outdir | STRING
Default: | './'

>     the scratch directory where the massive data-files are written

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real_or_complex | INTEGER
Default: | 2

>     1 | 2
>     1 for real flavor of BerkeleyGW (for systems with inversion symmetry and
>     time-reversal symmetry) or 2 for complex flavor of BerkeleyGW (for systems
>     without inversion symmetry and time-reversal symmetry)

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wfng_flag | LOGICAL
Default: | .FALSE.

>     read wavefunctions in G-space from BerkeleyGW WFN file

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wfng_file | STRING
Default: | 'WFN'

>     name of BerkeleyGW WFN input file. Not used if wfng_flag = .FALSE.

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wfng_nband | INTEGER
Default: | 0

>     number of bands to write (0 = all). Not used if wfng_flag = .FALSE.

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rhog_flag | LOGICAL
Default: | .FALSE.

>     read charge density in G-space from BerkeleyGW RHO file

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rhog_file | STRING
Default: | 'RHO'

>     name of BerkeleyGW RHO input file. Not used if rhog_flag = .FALSE.

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This file has been created by helpdoc utility on Sat Mar 18 15:50:15 CET 2023.