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<input_description distribution="Quantum Espresso" package="PWscf" program="dos.x" >
   <toc>
   </toc>
   <intro>
<b>Purpose of dos.x:</b>
    calculates the Density of States (DOS)
    (separated into up and down components for DSDA)


<b>Structure of the input data:</b>
============================

   <b>&amp;DOS</b>
     ...
   <b>/</b>

IMPORTANT: since v.5 namelist name is &amp;DOS and no longer &amp;INPUTPP
   </intro>
   <namelist name="DOS" >
      <var name="prefix" type="CHARACTER" >
         <default> &apos;pwscf&apos;
         </default>
         <info>
prefix of input file produced by pw.x
(wavefunctions are not needed)
         </info>
      </var>
      <var name="outdir" type="CHARACTER" >
         <info>
directory containing the input data, i.e. the same as in pw.x
         </info>
         <default>
value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
current directory (&apos;./&apos;) otherwise
         </default>
      </var>
      <var name="bz_sum" type="CHARACTER" >
         <options>
            <info> Keyword selecting  the method for BZ summation. Available options are:
            </info>
            <opt val="'smearing'" >
integration using gaussian smearing. In fact currently
any string not related to tetrahedra defaults to smearing;
            </opt>
            <opt val="'tetrahedra'" >
Tetrahedron method, Bloechl&apos;s version:
P.E. Bloechl, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.16223">PRB 49, 16223 (1994)</a>
Requires uniform grid of k-points, to be
automatically generated in pw.x.
            </opt>
            <opt val="'tetrahedra_lin'" >
Original linear tetrahedron method.
To be used only as a reference;
the optimized tetrahedron method is more efficient.
            </opt>
            <opt val="'tetrahedra_opt'" >
Optimized tetrahedron method:
see M. Kawamura, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.094515">PRB 89, 094515 (2014)</a>.
            </opt>
         </options>
         <default>
&apos;smearing&apos; if degauss is given in input;
                        options read from the xml data file otherwise.
         </default>
      </var>
      <var name="ngauss" type="INTEGER" >
         <default> 0
         </default>
         <status> optional
         </status>
         <info>
Type of gaussian broadening:

    =  0  Simple Gaussian (default)

    =  1  Methfessel-Paxton of order 1

    = -1  &quot;cold smearing&quot; (Marzari-Vanderbilt-DeVita-Payne)

    =-99  Fermi-Dirac function
         </info>
      </var>
      <var name="degauss" type="REAL" >
         <info>
gaussian broadening, Ry (not eV!)
(see below)
         </info>
      </var>
      <vargroup type="REAL" >
         <var name="Emin" >
         </var>
         <var name="Emax" >
         </var>
         <default> band extrema
         </default>
         <info>
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.
         </info>
      </vargroup>
      <var name="DeltaE" type="REAL" >
         <info>
energy grid step (eV)
         </info>
      </var>
      <var name="fildos" type="CHARACTER" >
         <default> &apos;<ref>prefix</ref>.dos&apos;
         </default>
         <info>
output file containing DOS(E)
         </info>
      </var>
   </namelist>
   <section title="Notes" >
      <subsection title="Output" >
         <text>
The total DOS (states/eV plotted vs <i>E</i> in eV) is written to file <ref>fildos</ref>
         </text>
      </subsection>
      <subsection title="Important !" >
         <text>
The tetrahedron method is used if

    - the input data file has been produced by pw.x using the option
      occupations=&apos;tetrahedra&apos;, AND

    - a value for degauss is not given as input to namelist &amp;dos


Gaussian broadening is used in all other cases:

    - if <ref>degauss</ref> is set to some value in namelist &amp;DOS, that value
      (and the optional value for <ref>ngauss</ref>) is used

    - if <ref>degauss</ref> is NOT set to any value in namelist &amp;DOS, the
      value of <ref>degauss</ref> and of <ref>ngauss</ref> are read from the input data
      file (they will be the same used in the pw.x calculations)

    - if <ref>degauss</ref> is NOT set to any value in namelist &amp;DOS, AND
      there is no value of <ref>degauss</ref> and of <ref>ngauss</ref> in the input data
      file, <ref>degauss</ref>=<ref>DeltaE</ref> (in Ry) and <ref>ngauss</ref>=0 will be used
         </text>
      </subsection>
   </section>
</input_description>
