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

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

Program: pw2wannier90.x / PWscf / Quantum ESPRESSO (version: 7.4)
------------------------------------------------------------------------


Purpose of pw2wannier90.x:
   Interface with wannier90 code to construct maximally localized Wannier functions.

   The code reads the nnkp file which is generated by the wannier90.x postprocessing run,
   (wannier90.x -pp seedname). Then, it computes and writes initial projection,
   overlap matrices, energy eigenvalues, and several other quantities that are used by
   the wannier90 code.

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

   &INPUTPP
     ...
   /



========================================================================
NAMELIST: &INPUTPP

   +--------------------------------------------------------------------
   Variable:       prefix
   
   Type:           CHARACTER
   Description:    prefix of files saved by program pw.x
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       outdir
   
   Type:           CHARACTER
   Description:    directory containing the input data, i.e. the same as in pw.x
   Default:        value of the ESPRESSO_TMPDIR environment variable if set;
                   current directory ('./') otherwise
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       seedname
   
   Type:           STRING
   Description:    Seedname for the wannier90 calculation.
   Default:        'wannier'
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       spin_component
   
   Type:           STRING
   Description:    Spin component.
                   'up': spin up for collinear spin calculation
                   'down': spin down for collinear spin calculation
                   'none': for no-spin or non-collinear calculation
   Default:        'none'
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wan_mode
   
   Type:           STRING
   Description:    'standalone': for standalone execution of wannier90
                   'library': for wannier90 library mode
   Default:        'standalone'
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_unk
   
   Type:           LOGICAL
   Description:    if .TRUE. write the periodic part of the Bloch functions in real space for plotting
                   the Wannier functions in wannier90.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       reduce_unk
   
   Type:           LOGICAL
   Description:    if .TRUE. reduce file-size (and resolution) of the real-space Bloch functions
                   by a factor of "reduce_unk_factor" along each direction.
                   Only relevant if "write_unk" = .true.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       reduce_unk_factor
   
   Type:           INTEGER
   Description:    The reduction factor per direction for "reduce_unk". Default 2 means a reduction
                   of 2x2x2 = 8 of the total number of grid points.
                   Only relevant if "write_unk" = .true.
   Default:        1 if "reduce_unk" = .FALSE., 2 if "reduce_unk" = .TRUE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       wvfn_formatted
   
   Type:           LOGICAL
   Description:    if .TRUE. write the wavefunctions in Fortran formatted form.
                   Only relevant if "write_unk" = .true.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_amn
   
   Type:           LOGICAL
   Description:    Set to .false. if A(k) is not required.
   Default:        .TRUE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       scdm_proj
   
   Type:           LOGICAL
   Description:    Set to .true. to compute amn using the SCDM projection.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       scdm_entanglement
   
   Type:           STRING
   Description:    'isolated': use SCDM for isolated bands.
                   'erfc': use erfc function as the SCDM occupation for entanglement bands.
                   'gaussian': use gaussian function as the SCDM occupation for entanglement bands.
   Default:        'isolated'
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       scdm_mu
   
   Type:           REAL
   Description:    Set to the chemical potential for the SCDM occupation.
                   Only relevant if "scdm_entanglement" = 'erfc' or 'gaussian'.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       scdm_sigma
   
   Type:           REAL
   Description:    Set to the smearing for the SCDM occupation.
                   Only relevant if "scdm_entanglement" = 'erfc' or 'gaussian'.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       atom_proj
   
   Type:           LOGICAL
   Description:    Set to .true. to compute amn using the pseudo-atomic wavefunctions
                   from pseudopotentials as the initial projection.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       atom_proj_exclude(i), i=1,n_exclude_proj
   
   Type:           INTEGER
   Description:    Set to the index of the pseudo-atomic wavefunctions to be excluded
                   from the initial projection. This is useful for excluding the
                   semicore states from the initial projection.
                   Only relevant if "atom_proj" = .true.
   Default:        empty
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       atom_proj_ext
   
   Type:           LOGICAL
   Description:    Set to .true. to use the external pseudo-atomic wavefunctions
                   from the files stored in "atom_proj_dir" as the initial projection.
                   Only relevant if "atom_proj" = .true.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       atom_proj_dir
   
   Type:           CHARACTER
   Description:    Set to the directory containing the external pseudo-atomic wavefunctions.
                   The file names should be of the form SPECIES.dat, where SPECIES is the
                   species name of the atom.
                   For more details, see the wannier90 user guide and examples.
                   Only relevant if "atom_proj_ext" = .true.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       atom_proj_ortho
   
   Type:           LOGICAL
   Description:    Set to .true. to orthonormalize the pseudo-atomic wavefunctions
                   before computing the inner product between Bloch states and
                   the pseudo-atomic wavefunctions.
                   It is recommended to keep this to .true., set it to .false. only
                   if you know what you are doing.
                   Only relevant if "atom_proj" = .true.
   Default:        .TRUE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_mmn
   
   Type:           LOGICAL
   Description:    Set to .false. if M(k,b) is not required.
   Default:        .TRUE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_spn
   
   Type:           LOGICAL
   Description:    Set to .true. to write out the matrix elements of spin operator
                   S between Bloch states (non-collinear spin calculation only).
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       spn_formatted
   
   Type:           LOGICAL
   Description:    Set to .true. to write spn data as a formatted file.
                   Only relevant if "write_spn" = .true.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_uHu
   
   Type:           LOGICAL
   Description:    Set to .true. to write out the matrix elements of
                   < unk+b1 | Hk | umk+b2 >.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       uHu_formatted
   
   Type:           LOGICAL
   Description:    Set to .true. to write uHu data as a Fortran formatted file.
                   Only relevant if "write_uHu" = .true.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_uIu
   
   Type:           LOGICAL
   Description:    Set to .true. to write out the matrix elements of
                   < unk+b1 | umk+b2 >.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       uIu_formatted
   
   Type:           LOGICAL
   Description:    Set to .true. to write uIu data as a Fortran formatted file.
                   Only relevant if "write_uIu" = .true.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_sHu
   
   Type:           LOGICAL
   Description:    Set to .true. to write out the matrix elements of
                   < unk | s H | umk+b >, which is used in the Ryoo's method
                   to compute spin Hall conductivity. For more details, see the
                   wannier90 user guide and examples.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       sHu_formatted
   
   Type:           LOGICAL
   Description:    Set to .true. to write sHu data as a Fortran formatted file.
                   Only relevant if "write_sHu" = .true.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_sIu
   
   Type:           LOGICAL
   Description:    Set to .true. to write out the matrix elements of
                   < unk | s | umk+b >, which is used in the Ryoo's method
                   to compute spin Hall conductivity. For more details, see the
                   wannier90 user guide and examples.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       sIu_formatted
   
   Type:           LOGICAL
   Description:    Set to .true. to write sIu data as a Fortran formatted file.
                   Only relevant if "write_sIu" = .true.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_unkg
   
   Type:           LOGICAL
   Description:    Set to .true. to write the first few Fourier components of the
                   periodic parts of the Bloch functions.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       irr_bz
   
   Type:           LOGICAL
   Description:    Set to .true. to use irreducible BZ for computing amn/mmn/eig
                   files. To differentiate from the standard full BZ case, the
                   files will use the extension names iamn/immn/ieig, respectively.
                   For more details, see the wannier90 user guide and examples.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       write_dmn
   
   Type:           LOGICAL
   Description:    Set to .true. to construct symmetry-adapted Wannier functions.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       read_sym
   
   Type:           LOGICAL
   Description:    Set to .true. to customize symmetry operations to be used in symmetry-adapted mode.
                   When read_sym = .true., an additional input seedname.sym is required.
                   Only relevant if "write_dmn" = .true.
   Default:        .FALSE.
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================


This file has been created by helpdoc utility on Sat Oct 26 10:20:47 CEST 2024
