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

Program: projwfc.x / PWscf / Quantum Espresso
------------------------------------------------------------------------


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

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 file
   Default:        './'
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       ngauss
   
   Type:           INTEGER
   Default:        0
   Description:    Type of gaussian broadening:
                       0 ... Simple Gaussian (default)
                       1 ... Methfessel-Paxton of order 1
                      -1 ... Marzari-Vanderbilt "cold smearing"
                     -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
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   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 the atomic_proj datafile.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lbinary_data
   
   Type:           LOGICAL
   Default:        .false.
   Description:    if .true., the atomic_proj datafile is written in binary fmt.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   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
   
   Type:           INTEGER
   Default:        1
   Description:    first point to be included in the box
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       irmax
   
   Type:           INTEGER
   Default:        0
   Description:    last point to be included in the box
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       plotboxes
   
   Type:           LOGICAL
   Default:        .false.
   Description:    if .true., the boxes are written in output as
                   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 polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
      This is determined in file flib/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 presently not implemented.
      
      * Gaussian broadening is used in all 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