mirror of https://gitlab.com/QEF/q-e.git
110 lines
4.2 KiB
Plaintext
110 lines
4.2 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: bgw2pw.x / PWscf / Quantum Espresso (version: svn)
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------------------------------------------------------------------------
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Purpose of bgw2pw.x:
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Converts BerkeleyGW WFN and RHO files to the format of pw.x.
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This can be useful, for example, if you generate the plane waves
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on top of the valence bands and want to diagonalize them in pw.x.
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Look at the documentation for SAPO code in BerkeleyGW for more information.
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bgw2pw.x reads common parameters from file "prefix".save/data-file.xml and
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writes files "prefix".save/charge-density.dat (charge density in R-space),
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"prefix".save/gvectors.dat (G-vectors for charge density and potential),
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"prefix".save/K$n/eigenval.xml (eigenvalues and occupations for nth k-point),
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"prefix".save/K$n/evc.dat (wavefunctions in G-space for nth k-point), and
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"prefix".save/K$n/gkvectors.dat (G-vectors for nth k-point).
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bgw2pw.x doesn't modify file "prefix".save/data-file.xml so make changes to this
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file manually (for example, you will need to change the number of bands if you
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are using bgw2pw.x in conjunction with SAPO code in BerkeleyGW).
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Structure of the input data:
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============================
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&INPUT_BGW2PW
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...
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/
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========================================================================
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NAMELIST: &INPUT_BGW2PW
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+--------------------------------------------------------------------
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Variable: prefix
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Type: STRING
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Status: MANDATORY
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Description: prefix of files saved by program pw.x
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: STRING
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Default: './'
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Description: the scratch directory where the massive data-files are written
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: real_or_complex
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Type: INTEGER
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Default: 2
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Description: 1 | 2
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1 for real flavor of BerkeleyGW (for systems with inversion symmetry and
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time-reversal symmetry) or 2 for complex flavor of BerkeleyGW (for systems
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without inversion symmetry and time-reversal symmetry)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_flag
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Type: LOGICAL
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Default: .FALSE.
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Description: read wavefunctions in G-space from BerkeleyGW WFN file
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_file
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Type: STRING
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Default: 'WFN'
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Description: name of BerkeleyGW WFN input file. Not used if "wfng_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_nband
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Type: INTEGER
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Default: 0
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Description: number of bands to write (0 = all). Not used if "wfng_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rhog_flag
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Type: LOGICAL
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Default: .FALSE.
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Description: read charge density in G-space from BerkeleyGW RHO file
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rhog_file
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Type: STRING
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Default: 'RHO'
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Description: name of BerkeleyGW RHO input file. Not used if "rhog_flag" = .FALSE.
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Jun 22 17:11:36 CEST 2018
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