Input File Description

Program: bgw2pw.x / PWscf / Quantum ESPRESSO (version: 7.3.1)

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
outdir STRING
Default: './' 
the scratch directory where the massive data-files are written
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)
wfng_flag LOGICAL
Default: .FALSE. 
read wavefunctions in G-space from BerkeleyGW WFN file
wfng_file STRING
Default: 'WFN' 
name of BerkeleyGW WFN input file. Not used if wfng_flag = .FALSE.
wfng_nband INTEGER
Default: 0 
number of bands to write (0 = all). Not used if wfng_flag = .FALSE.
rhog_flag LOGICAL
Default: .FALSE. 
read charge density in G-space from BerkeleyGW RHO file
rhog_file STRING
Default: 'RHO' 
name of BerkeleyGW RHO input file. Not used if rhog_flag = .FALSE.
This file has been created by helpdoc utility on Tue Mar 19 10:17:27 CET 2024.