Input File Description

Program: dos.x / PWscf / Quantum Espresso (version: 6.2)

TABLE OF CONTENTS

INTRODUCTION

&DOS

prefix | outdir | 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)
         
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
         
ngauss INTEGER
Default: 0
Status: optional
Type of gaussian broadening:

    =  0  Simple Gaussian (default)

    =  1  Methfessel-Paxton of order 1

    = -1  Marzari-Vanderbilt "cold smearing"

    =-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.
         
DeltaE REAL
energy grid step (eV)
         
fildos CHARACTER
Default: 'prefix.dos'
output file containing DOS(E)
         

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 Mon Oct 23 19:37:12 CEST 2017.