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

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

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


Purpose of projwfc.x:
    projects wavefunctions onto orthogonalized atomic wavefunctions,
    calculates Lowdin charges, spilling parameter, projected DOS
    (separated into up and down components for LSDA). Alternatively:
    computes the local DOS(E) integrated in volumes given in input
    (see "tdosinboxes") or k-resolved DOS (see "kresolveddos").
    Atomic projections are written to file "atomic_proj.xml".

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

   &PROJWFC
     ...
   /



========================================================================
NAMELIST: &PROJWFC

   +--------------------------------------------------------------------
   Variable:       prefix
   
   Type:           CHARACTER
   Description:    prefix of input file produced by pw.x (wavefunctions are needed)
   Default:        'pwscf'
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   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:       ngauss
   
   Type:           INTEGER
   Default:        0
   Description:    Type of gaussian broadening:
                       0 ... Simple Gaussian (default)
                       1 ... Methfessel-Paxton of order 1
                      -1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
                     -99 ... Fermi-Dirac function
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       degauss
   
   Type:           REAL
   Default:        0.0
   Description:    gaussian broadening, Ry (not eV!)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variables:      Emin, Emax
   
   Type:           REAL
   Default:        (band extrema)
   Description:    min & max energy (eV) for DOS plot
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       DeltaE
   
   Type:           REAL
   Description:    energy grid step (eV)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lsym
   
   Type:           LOGICAL
   Default:        .true.
   Description:    if .true.  the projections are symmetrized,
                              the partial density of states are computed
                   if .false. the projections are not symmetrized, the partial
                              DOS can be computed only in the k-resolved case
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       diag_basis
   
   Type:           LOGICAL
   Default:        .false.
   Description:    if .false. the projections of Kohn-Sham states are
                                done on the orthogonalized atomic orbitals
                                in the global XYZ coordinate frame.
                   if .true. the projections of Kohn-Sham states are
                                done on the orthogonalized atomic orbitals
                                that are rotated to the basis in which the
                                atomic occupation matrix is diagonal
                                (i.e. local XYZ coordinate frame).
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       pawproj
   
   Type:           LOGICAL
   Default:        .false.
   Description:    if .true. use PAW projectors and all-electron PAW basis
                   functions to calculate weight factors for the partial
                   densities of states. Following Bloechl, PRB 50, 17953 (1994),
                   Eq. (4 & 6), the weight factors thus approximate the real
                   charge within the augmentation sphere of each atom.
                   Only for PAW, not implemented in the noncolinear case.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       filpdos
   
   Type:           CHARACTER
   Description:    prefix for output files containing PDOS(E)
   Default:        (value of "prefix" variable)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       filproj
   
   Type:           CHARACTER
   Default:        (standard output)
   Description:    file containing the projections
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lwrite_overlaps
   
   Type:           LOGICAL
   Default:        .false.
   Description:    if .true., the overlap matrix of the atomic orbitals
                   prior to orthogonalization is written to "atomic_proj.xml".
                   Does not work together with parallel diagonalization:
                   for parallel runs, use "mpirun -np N projwfc.x -nd 1 ... "
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lbinary_data
   
   Type:           LOGICAL
   Default:        .false.
   Description:    CURRENTLY DISABLED.
                   if .true., write atomic projections to a binary file.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       kresolveddos
   
   Type:           LOGICAL
   Default:        .false.
   Description:    if .true. the k-resolved DOS is computed: not summed over
                   all k-points but written as a function of the k-point index.
                   In this case all k-point weights are set to unity
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       tdosinboxes
   
   Type:           LOGICAL
   Default:        .false.
   Description:    if .true. compute the local DOS integrated in volumes
                   
                   Volumes are defined as boxes with edges parallel to the unit cell,
                   containing the points of the (charge density) FFT grid included within
                   "irmin" and "irmax", in the three dimensions:
                   
                   from "irmin"(j,n) to "irmax"(j,n) for j=1,2,3 (n=1,"n_proj_boxes").
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       n_proj_boxes
   
   Type:           INTEGER
   Default:        1
   Description:    number of boxes where the local DOS is computed
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       irmin(i,n_proj_boxes), (i,n_proj_boxes)=(1,1) ... (3,n_proj_boxes)
   
   Type:           INTEGER
   Default:        1 for each box
   Description:    first point of the given box
                   
                   BEWARE: "irmin" is a 2D array of the form: "irmin"(3,"n_proj_boxes")
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       irmax(i,n_proj_boxes), (i,n_proj_boxes)=(1,1) ... (3,n_proj_boxes)
   
   Type:           INTEGER
   Default:        0 for each box
   Description:    last point of the given box;
                   ( 0 stands for the last point in the FFT grid )
                   
                   BEWARE: "irmax" is a 2D array of the form: "irmax"(3,"n_proj_boxes")
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       plotboxes
   
   Type:           LOGICAL
   Default:        .false.
   Description:    if .true., the boxes are written in output as xsf files with
                   3D datagrids, valued 1.0 inside the box volume and 0 outside
                   (visualize them as isosurfaces with isovalue 0.5)
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================



:::: Notes

   
   ::: Format of output files
   
      Projections are written to standard output, and also to file
      "filproj" if given as input.
      
      The total DOS and the sum of projected DOS are written to file
      "filpdos".pdos_tot.
      
      * The format for the collinear, spin-unpolarized case and the
        non-collinear, spin-orbit case is:
            E DOS(E) PDOS(E)
            ...
      
      * The format for the collinear, spin-polarized case is:
            E DOSup(E) DOSdw(E)  PDOSup(E) PDOSdw(E)
            ...
      
      * The format for the non-collinear, non spin-orbit case is:
            E DOS(E) PDOSup(E) PDOSdw(E)
            ...
      
      In the collinear case and the non-collinear, non spin-orbit case
      projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
      where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
      (one file per atomic wavefunction found in the pseudopotential file)
      
      * The format for the collinear, spin-unpolarized case is:
            E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E)
            ...
        where LDOS = \sum m=1,2l+1 PDOS_m(E)
        and PDOS_m(E) = projected DOS on atomic wfc with component m
      
      * The format for the collinear, spin-polarized case and the
        non-collinear, non spin-orbit case is as above with
        two components for both  LDOS(E) and PDOS_m(E)
      
      In the non-collinear, spin-orbit case (i.e. if there is at least one
      fully relativistic pseudopotential) wavefunctions are projected
      onto eigenstates of the total angular-momentum.
      Projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l_j),
      where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
      and j is the value of the total angular momentum.
      In this case the format is:
          E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
          ...
      
      If "kresolveddos"=.true., the k-point index is prepended
      to the formats above, e.g. (collinear, spin-unpolarized case)
          ik E DOS(E) PDOS(E)
      
      All DOS(E) are in states/eV plotted vs E in eV
      

   
   ::: Orbital Order
   
      Order of m-components for each l in the output:
      
          1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
      
      where phi is the azimuthal angle: x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
      This is determined in file upflib/ylmr2.f90 that calculates spherical harmonics.
      
      for l=1:
        1 pz     (m=0)
        2 px     (real combination of m=+/-1 with cosine)
        3 py     (real combination of m=+/-1 with sine)
      
      for l=2:
        1 dz2    (m=0)
        2 dzx    (real combination of m=+/-1 with cosine)
        3 dzy    (real combination of m=+/-1 with sine)
        4 dx2-y2 (real combination of m=+/-2 with cosine)
        5 dxy    (real combination of m=+/-2 with sine)
      

   
   ::: Defining boxes for the Local DOS(E)
   
      Boxes are specified using the variables "irmin" and "irmax":
      
      FFT grid points are included from irmin(j,n) to irmax(j,n)
      for j=1,2,3 and n=1,...,"n_proj_boxes"
      
      "irmin" and "irmax" range from 1 to nr1 or nr2 or nr3
      
      Values larger than nr1/2/3 or smaller than 1 are folded
      to the unit cell.
      
      If "irmax"<"irmin" FFT grid points are included from 1 to irmax
      and from irmin to nr1/2/3.
      

   
   ::: Important notices
   
      The tetrahedron method is used if
      
          - the input data file has been produced by pw.x using the option
            occupations='tetrahedra', AND
      
          - a value for degauss is not given as input to namelist &projwfc
      
      * Gaussian broadening is used in all other cases:
      
          - if "degauss" is set to some value in namelist &PROJWFC, that value
            (and the optional value for ngauss) is used
      
          - if "degauss" is NOT set to any value in namelist &PROJWFC, the
            value of "degauss" and of "ngauss" are read from the input data
            file (they will be the same used in the pw.x calculations)
      
          - if "degauss" is NOT set to any value in namelist &PROJWFC, AND
            there is no value of "degauss" and of "ngauss" in the input data
            file, "degauss"="DeltaE" (in Ry) and "ngauss"=0 will be used
      
      
      Obsolete variables, ignored:
          io_choice
          smoothing
      


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