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

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

Program: pw2bgw.x / PWscf / Quantum ESPRESSO (version: 7.2)
------------------------------------------------------------------------


Purpose of pw2bgw.x:
   Converts the output files produced by pw.x to the input files for BerkeleyGW.

You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW.

You cannot use "K_POINTS gamma" in a pw.x run for BerkeleyGW.
Use "K_POINTS { tpiba | automatic | crystal }" even for the
Gamma-point calculation.

It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal"
and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
package (see BerkeleyGW documentation for details).

You can also run a pw.x "nscf" calculation instead of "bands", but in this
case pw.x may generate more k-points than provided in the input file of pw.x.
If this is the case for your calculation you will get errors in BerkeleyGW.

Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including
the input files for pw.x and pw2bgw.x are distributed together with the
BerkeleyGW package.

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

   &INPUT_PW2BGW
     ...
   /



========================================================================
NAMELIST: &INPUT_PW2BGW

   +--------------------------------------------------------------------
   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:       symm_type
   
   Type:           STRING
   Default:        'cubic'
   Description:   
                   Options are:
                        'cubic'
                        'hexagonal'
    
                   type of crystal system, 'cubic' for space groups 1 ... 142 and 195 ... 230
                   and 'hexagonal' for space groups 143 ... 194. Only used if ibrav = 0 in a
                   pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer
                   used (except in SAPO code in BerkeleyGW). You can use the default value for
                   all systems. Don't set to different values in different files for the same
                   system or you will get errors in BerkeleyGW.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_flag
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    write wavefunctions in G-space to BerkeleyGW WFN file
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_file
   
   Type:           STRING
   Default:        'WFN'
   Description:    name of BerkeleyGW WFN output file. Not used if "wfng_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_kgrid
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    overwrite k-grid parameters in BerkeleyGW WFN file.
                   If pw.x input file contains an explicit list of k-points,
                   the k-grid parameters in the output of pw.x will be set to zero.
                   Since sigma and absorption in BerkeleyGW both need to know the
                   k-grid dimensions, we patch these parameters into BerkeleyGW WFN file
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_nk1
   
   Type:           INTEGER
   Default:        0
   Description:    number of k-points along b_1 reciprocal lattice vector.
                   Not used if "wfng_kgrid" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_nk2
   
   Type:           INTEGER
   Default:        0
   Description:    number of k-points along b_2 reciprocal lattice vector.
                   Not used if "wfng_kgrid" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_nk3
   
   Type:           INTEGER
   Default:        0
   Description:    number of k-points along b_3 reciprocal lattice vector.
                   Not used if "wfng_kgrid" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_dk1
   
   Type:           REAL
   Default:        0.0
   Description:    k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
                   along b_1 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_dk2
   
   Type:           REAL
   Default:        0.0
   Description:    k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
                   along b_2 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_dk3
   
   Type:           REAL
   Default:        0.0
   Description:    k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
                   along b_3 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_occupation
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    overwrite occupations in BerkeleyGW WFN file
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_nvmin
   
   Type:           INTEGER
   Default:        0
   Description:    index of the lowest occupied band (normally = 1).
                   Not used if "wfng_occupation" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wfng_nvmax
   
   Type:           INTEGER
   Default:        0
   Description:    index of the highest occupied band (normally = number of occupied bands).
                   Not used if "wfng_occupation" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       rhog_flag
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    write charge density in G-space to BerkeleyGW RHO file.
                   Only used for the GPP model in sigma code in BerkeleyGW
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       rhog_file
   
   Type:           STRING
   Default:        'RHO'
   Description:    name of BerkeleyGW RHO output file. Only used for the GPP model in sigma
                   code in BerkeleyGW. Not used if "rhog_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       rhog_nvmin
   
   Type:           INTEGER
   Default:        0
   Description:    index of the lowest band used for calculation of charge density. This is
                   needed if one wants to exclude semicore states from charge density used
                   for the GPP model in sigma code in BerkeleyGW. Make sure to include the
                   same k-points as in scf calculation. Self-consistent charge density is
                   used if rhog_nvmin = 0 and rhog_nvmax = 0. Not used if "rhog_flag" = .FALSE.
                   BEWARE: this feature is highly experimental and may not work at all in
                   parallel, with pools, with spins, etc.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       rhog_nvmax
   
   Type:           INTEGER
   Default:        0
   Description:    index of the highest band used for calculation of charge density. See
                   description of rhog_nvmin for more details
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxcg_flag
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    write local part of exchange-correlation potential in G-space to
                   BerkeleyGW VXC file. Only used in sigma code in BerkeleyGW, it is
                   recommended to use "vxc_flag" instead
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxcg_file
   
   Type:           STRING
   Default:        'VXC'
   Description:    name of BerkeleyGW VXC output file. Only used in sigma code in BerkeleyGW,
                   it is recommended to use "vxc_flag" instead. Not used if "vxcg_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc0_flag
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    write Vxc(G = 0) to text file. Only for testing, not required for BerkeleyGW
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc0_file
   
   Type:           STRING
   Default:        'vxc0.dat'
   Description:    name of output text file for Vxc(G = 0). Only for testing, not required for
                   BerkeleyGW. Not used if "vxc0_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc_flag
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    write matrix elements of exchange-correlation potential to text file.
                   Only used in sigma code in BerkeleyGW
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc_file
   
   Type:           STRING
   Default:        'vxc.dat'
   Description:    name of output text file for Vxc matrix elements. Only used in sigma code
                   in BerkeleyGW. Not used if "vxc_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc_integral
   
   Type:           STRING
   Default:        'g'
   Description:    'g' | 'r'
                   'g' to compute matrix elements of exchange-correlation potential in G-space.
                   'r' to compute matrix elements of the local part of exchange-correlation
                   potential in R-space. It is recommended to use 'g'. Not used if "vxc_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc_diag_nmin
   
   Type:           INTEGER
   Default:        0
   Description:    minimum band index for diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc_diag_nmax
   
   Type:           INTEGER
   Default:        0
   Description:    maximum band index for diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc_offdiag_nmin
   
   Type:           INTEGER
   Default:        0
   Description:    minimum band index for off-diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc_offdiag_nmax
   
   Type:           INTEGER
   Default:        0
   Description:    maximum band index for off-diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vxc_zero_rho_core
   
   Type:           LOGICAL
   Default:        .TRUE.
   Description:    set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
                   exchange-correlation potential. This flag has no effect for pseudopotentials
                   without NLCC.
                   BEWARE: setting "vxc_zero_rho_core" to .FALSE. will produce
                   incorrect results. This functionality is only included for testing purposes
                   and is not meant to be used in a production environment
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vscg_flag
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    write local part of self-consistent potential in G-space to
                   BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vscg_file
   
   Type:           STRING
   Default:        'VSC'
   Description:    name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW.
                   Not used if "vscg_flag" = .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vkbg_flag
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file.
                   Only used in SAPO code in BerkeleyGW
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       vkbg_file
   
   Type:           STRING
   Default:        'VKB'
   Description:    name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW.
                   Not used if "vkbg_flag" = .FALSE.
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================


This file has been created by helpdoc utility on Sat Mar 18 15:50:17 CET 2023
