mirror of https://gitlab.com/QEF/q-e.git
198 lines
5.0 KiB
Tcl
198 lines
5.0 KiB
Tcl
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#
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# Help-file automatically created by helpdoc utility
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#
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# !!! DO NOT EDIT: CHANGES WILL BE LOST !!!
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#
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# ------------------------------------------------------------------------
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help prefix -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>prefix</b></big>
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</li>
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<br><li> <em>Type: </em>CHARACTER</li>
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<br><li> <em>Default: </em> 'pwscf'
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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prefix of input file produced by pw.x
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(wavefunctions are not needed)
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help outdir -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>outdir</b></big>
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</li>
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<br><li> <em>Type: </em>CHARACTER</li>
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<br><li> <em>Default: </em>
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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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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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directory containing the input data, i.e. the same as in pw.x
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help bz_sum -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>bz_sum</b></big>
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</li>
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<br><li> <em>Type: </em>CHARACTER</li>
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<br><li> <em>Default: </em>
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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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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote>
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<pre> Keyword selecting the method for BZ summation. Available options are:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><b>'smearing'</b> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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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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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><b>'tetrahedra'</b> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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Tetrahedron method, Bloechl's version:
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P.E. Bloechl, "PRB 49, 16223 (1994)"
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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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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><b>'tetrahedra_lin'</b> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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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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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><b>'tetrahedra_opt'</b> :</tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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Optimized tetrahedron method:
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see M. Kawamura, "PRB 89, 094515 (2014)".
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</pre></dd>
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</dl>
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</blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help ngauss -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>ngauss</b></big>
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</li>
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<br><li> <em>Type: </em>INTEGER</li>
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<br><li> <em>Default: </em> 0
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</li>
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<br><li> <em>Status: </em> optional
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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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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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help degauss -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>degauss</b></big>
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</li>
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<br><li> <em>Type: </em>REAL</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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gaussian broadening, Ry (not eV!)
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(see below)
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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grouphelp {Emin Emax} -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variables: </em><big><b>Emin, Emax</b></big>
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</li>
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<br><li> <em>Type: </em>REAL</li>
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<br><li> <em>Default: </em> band extrema
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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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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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help DeltaE -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>DeltaE</b></big>
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</li>
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<br><li> <em>Type: </em>REAL</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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energy grid step (eV)
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help fildos -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>fildos</b></big>
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</li>
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<br><li> <em>Type: </em>CHARACTER</li>
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<br><li> <em>Default: </em> '"prefix".dos'
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</li>
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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output file containing DOS(E)
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</pre></blockquote>
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</ul>
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}
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