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<?xml version="1.0" encoding="ISO-8859-1"?>
<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
<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>&DOS</b>
...
<b>/</b>
IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP
</intro>
<namelist name="DOS" >
<var name="prefix" type="CHARACTER" >
<default> 'pwscf'
</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 ('./') 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'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>
'smearing' 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 "cold smearing" (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> '<ref>prefix</ref>.dos'
</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='tetrahedra', AND
- a value for degauss is not given as input to namelist &dos
Gaussian broadening is used in all other cases:
- if <ref>degauss</ref> is set to some value in namelist &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 &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 &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>
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