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

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

Program: bgw2pw.x / PWscf / Quantum Espresso (version: 6.6)
------------------------------------------------------------------------


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

   +--------------------------------------------------------------------
   Variable:       prefix
   
   Type:           STRING
   Status:         MANDATORY
   Description:    prefix of files saved by program pw.x
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       outdir
   
   Type:           STRING
   Default:        './'
   Description:    the scratch directory where the massive data-files are written
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       real_or_complex
   
   Type:           INTEGER
   Default:        2
   Description:    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)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_flag
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    read wavefunctions in G-space from BerkeleyGW WFN file
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_file
   
   Type:           STRING
   Default:        'WFN'
   Description:    name of BerkeleyGW WFN input file. Not used if "wfng_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_nband
   
   Type:           INTEGER
   Default:        0
   Description:    number of bands to write (0 = all). Not used if "wfng_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       rhog_flag
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    read charge density in G-space from BerkeleyGW RHO file
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       rhog_file
   
   Type:           STRING
   Default:        'RHO'
   Description:    name of BerkeleyGW RHO input file. Not used if "rhog_flag" = .FALSE.
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================


This file has been created by helpdoc utility on Wed Dec 02 08:04:46 CET 2020
