# Input File Description

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

> ### TABLE OF CONTENTS

> > INTRODUCTION

> > &DOS

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

> > Notes

> > > Output

> > > Important !

> ### INTRODUCTION

> >     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

prefix | CHARACTER
Default: | 'pwscf'

>     prefix of input file produced by pw.x
>     (wavefunctions are not needed)

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outdir | CHARACTER
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

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bz_sum | CHARACTER
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).

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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

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degauss | REAL

>     gaussian broadening, Ry (not eV!)
>     (see below)

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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.

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DeltaE | REAL

>     energy grid step (eV)

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fildos | CHARACTER
Default: | 'prefix.dos'

>     output file containing DOS(E)

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> ### 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.