mirror of https://gitlab.com/QEF/q-e.git
151 lines
4.7 KiB
XML
151 lines
4.7 KiB
XML
<?xml version="1.0" encoding="ISO-8859-1"?>
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<?xml-stylesheet type="text/xsl" href="input_xx.xsl"?>
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<!-- FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST -->
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<input_description distribution="Quantum ESPRESSO" package="PWscf" program="dos.x" >
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<toc>
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</toc>
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<intro>
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<b>Purpose of dos.x:</b>
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calculates the Density of States (DOS)
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(separated into up and down components for DSDA)
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<b>Structure of the input data:</b>
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============================
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<b>&DOS</b>
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...
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<b>/</b>
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IMPORTANT: since v.5 namelist name is &DOS and no longer &INPUTPP
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</intro>
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<namelist name="DOS" >
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<var name="prefix" type="CHARACTER" >
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<default> 'pwscf'
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</default>
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<info>
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prefix of input file produced by pw.x
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(wavefunctions are not needed)
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</info>
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</var>
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<var name="outdir" type="CHARACTER" >
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<info>
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directory containing the input data, i.e. the same as in pw.x
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</info>
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<default>
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value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
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current directory ('./') otherwise
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</default>
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</var>
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<var name="bz_sum" type="CHARACTER" >
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<options>
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<info> Keyword selecting the method for BZ summation. Available options are:
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</info>
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<opt val="'smearing'" >
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integration using gaussian smearing. In fact currently
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any string not related to tetrahedra defaults to smearing;
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</opt>
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<opt val="'tetrahedra'" >
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Tetrahedron method, Bloechl's version:
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P.E. Bloechl, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.16223">PRB 49, 16223 (1994)</a>
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Requires uniform grid of k-points, to be
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automatically generated in pw.x.
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</opt>
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<opt val="'tetrahedra_lin'" >
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Original linear tetrahedron method.
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To be used only as a reference;
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the optimized tetrahedron method is more efficient.
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</opt>
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<opt val="'tetrahedra_opt'" >
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Optimized tetrahedron method:
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see M. Kawamura, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.094515">PRB 89, 094515 (2014)</a>.
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</opt>
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</options>
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<default>
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'smearing' if degauss is given in input;
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options read from the xml data file otherwise.
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</default>
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</var>
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<var name="ngauss" type="INTEGER" >
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<default> 0
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</default>
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<status> optional
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</status>
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<info>
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Type of gaussian broadening:
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= 0 Simple Gaussian (default)
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= 1 Methfessel-Paxton of order 1
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= -1 "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
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=-99 Fermi-Dirac function
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</info>
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</var>
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<var name="degauss" type="REAL" >
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<info>
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gaussian broadening, Ry (not eV!)
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(see below)
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</info>
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</var>
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<vargroup type="REAL" >
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<var name="Emin" >
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</var>
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<var name="Emax" >
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</var>
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<default> band extrema
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</default>
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<info>
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min, max energy (eV) for DOS plot. If unspecified, the
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lower and/or upper band value, plus/minus 3 times the
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value of the gaussian smearing if present, will be used.
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</info>
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</vargroup>
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<var name="DeltaE" type="REAL" >
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<info>
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energy grid step (eV)
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</info>
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</var>
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<var name="fildos" type="CHARACTER" >
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<default> '<ref>prefix</ref>.dos'
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</default>
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<info>
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output file containing DOS(E)
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</info>
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</var>
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</namelist>
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<section title="Notes" >
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<subsection title="Output" >
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<text>
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The total DOS (states/eV plotted vs <i>E</i> in eV) is written to file <ref>fildos</ref>
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</text>
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</subsection>
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<subsection title="Important !" >
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<text>
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The tetrahedron method is used if
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- the input data file has been produced by pw.x using the option
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occupations='tetrahedra', AND
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- a value for degauss is not given as input to namelist &dos
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Gaussian broadening is used in all other cases:
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- if <ref>degauss</ref> is set to some value in namelist &DOS, that value
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(and the optional value for <ref>ngauss</ref>) is used
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- if <ref>degauss</ref> is NOT set to any value in namelist &DOS, the
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value of <ref>degauss</ref> and of <ref>ngauss</ref> are read from the input data
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file (they will be the same used in the pw.x calculations)
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- if <ref>degauss</ref> is NOT set to any value in namelist &DOS, AND
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there is no value of <ref>degauss</ref> and of <ref>ngauss</ref> in the input data
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file, <ref>degauss</ref>=<ref>DeltaE</ref> (in Ry) and <ref>ngauss</ref>=0 will be used
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</text>
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</subsection>
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</section>
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</input_description>
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