Input File Description

Program: dos.x / PWscf / Quantum ESPRESSO (version: 7.3.1)




prefix | outdir | bz_sum | ngauss | degauss | Emin | Emax | DeltaE | fildos


Important !


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

Structure of the input data:


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

Namelist: &DOS

Default: 'pwscf'
prefix of input file produced by pw.x
(wavefunctions are not needed)
Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise
directory containing the input data, i.e. the same as in pw.x
Default: 'smearing' if degauss is given in input; options read from the xml data file otherwise.
 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).
ngauss INTEGER
Default: 0
Status: optional
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
degauss REAL
gaussian broadening, Ry (not eV!)
(see below)
Emin, Emax REAL
Default: band extrema
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.
energy grid step (eV)
Default: 'prefix.dos'
output file containing DOS(E)



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 Tue Mar 19 10:17:27 CET 2024.