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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>
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
</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 ESPRESSO_TMPDIR environment variable if set;
current directory ('./') 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 Marzari-Vanderbilt "cold smearing"
=-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> "prefix".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 E in eV) is written to file "fildos"
</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 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
</text>
</subsection>
</section>
</input_description>
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