Input File Description

Program: dos.x / PWscf / Quantum Espresso

TABLE OF CONTENTS

INTRODUCTION

&INPUTPP

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 lSDA)

    See the header of file PP/dos.90 for more info.


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

   &INPUTPP
     ...
   /

Namelist: INPUTPP

prefix CHARACTER
Default: 'pwscf' 
prefix of input file produced by pw.x
(wavefunctions are not needed)
outdir CHARACTER
Default: './' 
directory containing the input file
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
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 &inputpp


Gaussian broadening is used in all other cases:

    - if degauss is set to some value in namelist &inputpp, that value
      (and the optional value for ngauss) is used

    - if degauss is NOT set to any value in namelist &inputpp, 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 &inputpp, 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
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