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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)
         
 |  
| 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
         
 |  
| 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).
             |  
| 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
         
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