mirror of https://gitlab.com/QEF/q-e.git
387 lines
16 KiB
Plaintext
387 lines
16 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: pw2bgw.x / PWscf / Quantum Espresso (version: svn)
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------------------------------------------------------------------------
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Purpose of pw2bgw.x:
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Converts the output files produced by pw.x to the input files for BerkeleyGW.
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You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW.
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You cannot use "K_POINTS gamma" in a pw.x run for BerkeleyGW.
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Use "K_POINTS { tpiba | automatic | crystal }" even for the
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Gamma-point calculation.
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It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal"
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and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
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package (see BerkeleyGW documentation for details).
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You can also run a pw.x "nscf" calculation instead of "bands", but in this
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case pw.x may generate more k-points than provided in the input file of pw.x.
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If this is the case for your calculation you will get errors in BerkeleyGW.
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Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including
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the input files for pw.x and pw2bgw.x are distributed together with the
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BerkeleyGW package.
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Structure of the input data:
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============================
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&INPUT_PW2BGW
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...
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/
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========================================================================
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NAMELIST: &INPUT_PW2BGW
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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: symm_type
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Type: STRING
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Default: 'cubic'
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Description:
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Options are:
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'cubic'
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'hexagonal'
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type of crystal system, 'cubic' for space groups 1 ... 142 and 195 ... 230
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and 'hexagonal' for space groups 143 ... 194. Only used if ibrav = 0 in a
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pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer
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used (except in SAPO code in BerkeleyGW). You can use the default value for
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all systems. Don't set to different values in different files for the same
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system or you will get errors in BerkeleyGW.
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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: write wavefunctions in G-space to 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 output file. Not used if "wfng_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_kgrid
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Type: LOGICAL
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Default: .FALSE.
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Description: overwrite k-grid parameters in BerkeleyGW WFN file.
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If pw.x input file contains an explicit list of k-points,
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the k-grid parameters in the output of pw.x will be set to zero.
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Since sigma and absorption in BerkeleyGW both need to know the
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k-grid dimensions, we patch these parameters into BerkeleyGW WFN file
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_nk1
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Type: INTEGER
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Default: 0
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Description: number of k-points along b_1 reciprocal lattice vector.
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Not used if "wfng_kgrid" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_nk2
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Type: INTEGER
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Default: 0
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Description: number of k-points along b_2 reciprocal lattice vector.
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Not used if "wfng_kgrid" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_nk3
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Type: INTEGER
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Default: 0
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Description: number of k-points along b_3 reciprocal lattice vector.
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Not used if "wfng_kgrid" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_dk1
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Type: REAL
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Default: 0.0
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Description: k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
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along b_1 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_dk2
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Type: REAL
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Default: 0.0
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Description: k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
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along b_2 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_dk3
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Type: REAL
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Default: 0.0
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Description: k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
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along b_3 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_occupation
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Type: LOGICAL
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Default: .FALSE.
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Description: overwrite occupations in BerkeleyGW WFN file
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_nvmin
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Type: INTEGER
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Default: 0
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Description: index of the lowest occupied band (normally = 1).
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Not used if "wfng_occupation" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: wfng_nvmax
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Type: INTEGER
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Default: 0
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Description: index of the highest occupied band (normally = number of occupied bands).
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Not used if "wfng_occupation" = .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: write charge density in G-space to BerkeleyGW RHO file.
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Only used for the GPP model in sigma code in BerkeleyGW
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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 output file. Only used for the GPP model in sigma
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code in BerkeleyGW. Not used if "rhog_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rhog_nvmin
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Type: INTEGER
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Default: 0
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Description: index of the lowest band used for calculation of charge density. This is
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needed if one wants to exclude semicore states from charge density used
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for the GPP model in sigma code in BerkeleyGW. Make sure to include the
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same k-points as in scf calculation. Self-consistent charge density is
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used if rhog_nvmin = 0 and rhog_nvmax = 0. Not used if "rhog_flag" = .FALSE.
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BEWARE: this feature is highly experimental and may not work at all in
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parallel, with pools, with spins, etc.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: rhog_nvmax
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Type: INTEGER
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Default: 0
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Description: index of the highest band used for calculation of charge density. See
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description of rhog_nvmin for more details
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxcg_flag
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Type: LOGICAL
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Default: .FALSE.
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Description: write local part of exchange-correlation potential in G-space to
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BerkeleyGW VXC file. Only used in sigma code in BerkeleyGW, it is
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recommended to use "vxc_flag" instead
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxcg_file
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Type: STRING
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Default: 'VXC'
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Description: name of BerkeleyGW VXC output file. Only used in sigma code in BerkeleyGW,
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it is recommended to use "vxc_flag" instead. Not used if "vxcg_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc0_flag
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Type: LOGICAL
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Default: .FALSE.
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Description: write Vxc(G = 0) to text file. Only for testing, not required for BerkeleyGW
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc0_file
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Type: STRING
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Default: 'vxc0.dat'
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Description: name of output text file for Vxc(G = 0). Only for testing, not required for
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BerkeleyGW. Not used if "vxc0_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc_flag
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Type: LOGICAL
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Default: .FALSE.
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Description: write matrix elements of exchange-correlation potential to text file.
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Only used in sigma code in BerkeleyGW
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc_file
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Type: STRING
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Default: 'vxc.dat'
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Description: name of output text file for Vxc matrix elements. Only used in sigma code
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in BerkeleyGW. Not used if "vxc_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc_integral
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Type: STRING
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Default: 'g'
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Description: 'g' | 'r'
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'g' to compute matrix elements of exchange-correlation potential in G-space.
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'r' to compute matrix elements of the local part of exchange-correlation
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potential in R-space. It is recommended to use 'g'. Not used if "vxc_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc_diag_nmin
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Type: INTEGER
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Default: 0
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Description: minimum band index for diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc_diag_nmax
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Type: INTEGER
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Default: 0
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Description: maximum band index for diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc_offdiag_nmin
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Type: INTEGER
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Default: 0
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Description: minimum band index for off-diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc_offdiag_nmax
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Type: INTEGER
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Default: 0
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Description: maximum band index for off-diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vxc_zero_rho_core
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Type: LOGICAL
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Default: .TRUE.
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Description: set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
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exchange-correlation potential. This flag has no effect for pseudopotentials
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without NLCC.
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BEWARE: setting "vxc_zero_rho_core" to .FALSE. will produce
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incorrect results. This functionality is only included for testing purposes
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and is not meant to be used in a production environment
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vscg_flag
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Type: LOGICAL
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Default: .FALSE.
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Description: write local part of self-consistent potential in G-space to
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BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vscg_file
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Type: STRING
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Default: 'VSC'
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Description: name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW.
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Not used if "vscg_flag" = .FALSE.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vkbg_flag
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Type: LOGICAL
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Default: .FALSE.
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Description: write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file.
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Only used in SAPO code in BerkeleyGW
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vkbg_file
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Type: STRING
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Default: 'VKB'
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Description: name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW.
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Not used if "vkbg_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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