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

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

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


Purpose of dos.x:
    calculates the Density of States (DOS)
    (separated into up and down components for DSDA)


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

   &DOS
     ...
   /

IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP



========================================================================
NAMELIST: &DOS

   +--------------------------------------------------------------------
   Variable:       prefix
   
   Type:           CHARACTER
   Default:        'pwscf'
   Description:    prefix of input file produced by pw.x
                   (wavefunctions are not needed)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   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:       bz_sum
   
   Type:           CHARACTER
   Description:   
                   Keyword selecting  the method for BZ summation. Available options are:
    
                   'smearing' :
                        integration using gaussian smearing. In fact currently
                        any string not related to tetrahedra defaults to smearing;
    
                   'tetrahedra' :
                        Tetrahedron method, Bloechl's version:
                        P.E. Bloechl, PRB 49, 16223 (1994)
                        Requires uniform grid of k-points, to be
                        automatically generated in pw.x.
    
                   'tetrahedra_lin' :
                        Original linear tetrahedron method.
                        To be used only as a reference;
                        the optimized tetrahedron method is more efficient.
    
                   'tetrahedra_opt' :
                        Optimized tetrahedron method:
                        see M. Kawamura, PRB 89, 094515 (2014).
   Default:        'smearing' if degauss is given in input;
                                           options read from the xml data file otherwise.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       ngauss
   
   Type:           INTEGER
   Default:        0
   Status:         optional
   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
   Description:    gaussian broadening, Ry (not eV!)
                   (see below)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variables:      Emin, Emax
   
   Type:           REAL
   Default:        band extrema
   Description:    min, max energy (eV) for DOS plot. If unspecified, the
                   lower and/or upper band value, plus/minus 3 times the
                   value of the gaussian smearing if present, will be used.
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       DeltaE
   
   Type:           REAL
   Description:    energy grid step (eV)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       fildos
   
   Type:           CHARACTER
   Default:        '"prefix".dos'
   Description:    output file containing DOS(E)
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================



:::: Notes

   
   ::: Output
   
      The total DOS (states/eV plotted vs E in eV) is written to file "fildos"
      

   
   ::: Important !
   
      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 &dos
      
      
      Gaussian broadening is used in all other cases:
      
          - if "degauss" is set to some value in namelist &DOS, that value
            (and the optional value for "ngauss") is used
      
          - if "degauss" is NOT set to any value in namelist &DOS, 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 &DOS, 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
      


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