mirror of https://gitlab.com/QEF/q-e.git
1513 lines
42 KiB
Tcl
1513 lines
42 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 title_line -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>title_line</b></big>
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</li>
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<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
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||
</li>
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||
<blockquote><pre>
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||
Title of the job, i.e., a line that is reprinted on output.
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</pre></blockquote>
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</ul>
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}
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# ------------------------------------------------------------------------
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help amass -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variables: </em><big><b>amass(i), i=1,ntyp</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> 0.0
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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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||
Atomic mass [amu] of each atomic type.
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||
If not specified, masses are read from data file.
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||
</pre></blockquote>
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||
</ul>
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||
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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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||
<br> 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 input, output, and scratch files;
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||
must be the same as specified in the calculation of
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||
the unperturbed system.
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||
</pre></blockquote>
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||
</ul>
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||
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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>
|
||
<br><li> <em>Description:</em>
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||
</li>
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||
<blockquote><pre>
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||
Prepended to input/output filenames; must be the same
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||
used in the calculation of unperturbed system.
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||
</pre></blockquote>
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||
</ul>
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||
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||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help niter_ph -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>niter_ph</b></big>
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||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> maxter=100
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Maximum number of iterations in a scf step. If you want
|
||
more than 100, edit variable "maxter" in PH/phcom.f90
|
||
</pre></blockquote>
|
||
</ul>
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||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
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||
help tr2_ph -helpfmt helpdoc -helptext {
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||
<ul>
|
||
<li> <em>Variable: </em><big><b>tr2_ph</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1e-12
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Threshold for self-consistency.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
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||
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||
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||
# ------------------------------------------------------------------------
|
||
help alpha_mix -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>alpha_mix(niter)</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> alpha_mix(1)=0.7
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||
</li>
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||
<br><li> <em>Description:</em>
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||
</li>
|
||
<blockquote><pre>
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||
Mixing factor (for each iteration) for updating
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||
the scf potential:
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||
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||
vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
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||
</pre></blockquote>
|
||
</ul>
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||
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||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help nmix_ph -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>nmix_ph</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 4
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||
</li>
|
||
<br><li> <em>Description:</em>
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||
</li>
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||
<blockquote><pre>
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||
Number of iterations used in potential mixing. Using a larger value (8~20)
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||
can significantly speed up convergence, at the cost of using more memory.
|
||
</pre></blockquote>
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||
</ul>
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||
|
||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help verbosity -helpfmt helpdoc -helptext {
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||
<ul>
|
||
<li> <em>Variable: </em><big><b>verbosity</b></big>
|
||
</li>
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||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'default'
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||
</li>
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||
<br><li> <em>Description:</em>
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||
</li>
|
||
<blockquote>
|
||
<pre> Options are:
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||
</pre>
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||
<dl style="margin-left: 1.5em;">
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||
<dt><tt><b>'debug'</b>, <b>'high'</b>, <b>'medium'</b> :</tt></dt>
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||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> verbose output
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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>'low'</b>, <b>'default'</b>, <b>'minimal'</b> :</tt></dt>
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||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> short output
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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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||
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||
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||
# ------------------------------------------------------------------------
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||
help reduce_io -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>reduce_io</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
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||
<br><li> <em>Default: </em> .false.
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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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||
Reduce I/O to the strict minimum.
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||
|
||
<b>BEWARE:</b> If the input flag "reduce_io"=.true. was
|
||
used, it is not allowed to restart from an interrupted
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||
run.
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||
</pre></blockquote>
|
||
</ul>
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||
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||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help max_seconds -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>max_seconds</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.d7
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||
</li>
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||
<br><li> <em>Description:</em>
|
||
</li>
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||
<blockquote><pre> Maximum allowed run time before the job stops smoothly.
|
||
</pre></blockquote>
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||
</ul>
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||
|
||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help dftd3_hess -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>dftd3_hess</b></big>
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||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
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||
<br><li> <em>Default: </em> 'prefix.hess'
|
||
</li>
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||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
File where the D3 dispersion hessian matrix is read. Set to
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||
'automatic.hess' to enable automatic mode (experimental). In
|
||
this mode, D3 Hessian is computed if 'automatic.hess' file is
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||
missing.
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||
</pre></blockquote>
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||
</ul>
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||
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||
}
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||
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||
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||
# ------------------------------------------------------------------------
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||
help fildyn -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>fildyn</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'matdyn'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> File where the dynamical matrix is written.
|
||
</pre></blockquote>
|
||
</ul>
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||
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||
}
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||
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||
|
||
# ------------------------------------------------------------------------
|
||
help fildrho -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>fildrho</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
File where the charge density responses are written. Note that the file
|
||
will actually be saved as <b>${outdir}/_ph0/${prefix}.${fildrho}1</b>
|
||
where <b>${outdir},</b> <b>${prefix}</b> and <b>${fildrho}</b> are the values of the
|
||
corresponding input variables
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help fildvscf -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>fildvscf</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
File where the the potential variation is written
|
||
(for later use in electron-phonon calculation, see also fildrho).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help epsil -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>epsil</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. in a q=0 calculation for a non metal the
|
||
macroscopic dielectric constant of the system is
|
||
computed. Do not set "epsil" to .true. if you have a
|
||
metallic system or q/=0: the code will complain and stop.
|
||
|
||
Note: the input value of "epsil" will be ignored if "ldisp"=.true.
|
||
(the code will automatically set "epsil" to .false. for metals,
|
||
to .true. for insulators: see routine PHonon/PH/prepare_q.f90).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lrpa -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lrpa</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. the dielectric constant is calculated at the
|
||
RPA level with DV_xc=0.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lnoloc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lnoloc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. the dielectric constant is calculated without
|
||
local fields, i.e. by setting DV_H=0 and DV_xc=0.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help trans -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>trans</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .true.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .false. the phonons are not computed.
|
||
If "trans" .and. "epsil" are both .true.,
|
||
the effective charges are calculated.
|
||
If "ldisp" is .true., "trans"=.false. is overridden
|
||
(except for the case of electron-phonon calculations)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lraman -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lraman</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. calculate non-resonant Raman coefficients
|
||
using second-order response as in:
|
||
M. Lazzeri and F. Mauri, "PRL 90, 036401 (2003)".
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help eth_rps -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>eth_rps</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.0d-9
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Threshold for calculation of Pc R |psi>.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help eth_ns -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>eth_ns</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.0e-12
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Threshold for non-scf wavefunction calculation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help dek -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>dek</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.0e-3
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Delta_xk used for wavefunction derivation wrt k.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help recover -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>recover</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> If .true. restart from an interrupted run.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help low_directory_check -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>low_directory_check</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. search in the phsave directory only the
|
||
quantities requested in input.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help only_init -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>only_init</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. only the bands and other initialization quantities are calculated.
|
||
(used for GRID parallelization)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help qplot -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>qplot</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> If .true. a list of q points is read from input.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help q2d -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>q2d</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. three q points and relative weights are
|
||
read from input. The three q points define the rectangle
|
||
q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where
|
||
0< l,m < 1. The weights are integer and those of points two
|
||
and three are the number of points in the two directions.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help q_in_band_form -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>q_in_band_form</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
This flag is used only when qplot is .true. and q2d is
|
||
.false.. When .true. each couple of q points q(:,i+1) and
|
||
q(:,i) define the line from q(:,i) to q(:,i+1) and nq
|
||
points are generated along that line. nq is the weigth of
|
||
q(:,i). When .false. only the list of q points given as
|
||
input is calculated. The weights are not used.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help electron_phonon -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>electron_phonon</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'simple'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Electron-phonon lambda coefficients are computed
|
||
for a given q and a grid of k-points specified by
|
||
the variables "nk1", "nk2", "nk3", "k1", "k2", "k3".
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'interpolated'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Electron-phonon is calculated by interpolation
|
||
over the Brillouin Zone as in M. Wierzbowska, et
|
||
al. "arXiv:cond-mat/0504077"
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'lambda_tetra'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
The electron-phonon coefficient \lambda_{q \nu}
|
||
is calculated with the optimized tetrahedron method.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'gamma_tetra'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
The phonon linewidth \gamma_{q \nu} is calculated
|
||
from the electron-phonon interactions
|
||
using the optimized tetrahedron method.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'epa'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Electron-phonon coupling matrix elements are written
|
||
to file prefix.epa.k for further processing by program
|
||
epa.x which implements electron-phonon averaged (EPA)
|
||
approximation as described in G. Samsonidze & B. Kozinsky,
|
||
Adv. Energy Mater. 2018, 1800246 "doi:10.1002/aenm.201800246"
|
||
"arXiv:1511.08115"
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'ahc'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Quantities required for the calculation of phonon-induced
|
||
electron self-energy are computed and written to the directory
|
||
"ahc_dir". The output files can be read by postahc.x for
|
||
the calculation of electron self-energy.
|
||
Available for both metals and insulators.
|
||
"trans"=.false. is required.
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
For metals only, requires gaussian smearing (except for 'ahc').
|
||
|
||
If "trans"=.true., the lambdas are calculated in the same
|
||
run, using the same k-point grid for phonons and lambdas.
|
||
If "trans"=.false., the lambdas are calculated using
|
||
previously saved DeltaVscf in "fildvscf", previously saved
|
||
dynamical matrix, and the present punch file. This allows
|
||
the use of a different (larger) k-point grid.
|
||
</pre>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help el_ph_nsigma -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>el_ph_nsigma</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 10
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
The number of double-delta smearing values used in an
|
||
electron-phonon coupling calculation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help el_ph_sigma -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>el_ph_sigma</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.02
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
The spacing between double-delta smearing values used in
|
||
an electron-phonon coupling calculation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ahc_dir -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ahc_dir</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> outdir // 'ahc_dir/'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Directory where the output binary files are written.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ahc_nbnd -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ahc_nbnd</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Status: </em> REQUIRED
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Number of bands for which the electron self-energy is to be computed.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ahc_nbndskip -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ahc_nbndskip</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Number of bands to exclude when computing the self-energy. Self-energy
|
||
is computed for bands with indices from "ahc_nbndskip"+1 to
|
||
"ahc_nbndskip"+"ahc_nbnd". "ahc_nbndskip"+"ahc_nbnd" cannot
|
||
exceed nbnd of the preceding SCF or NSCF calculation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help skip_upperfan -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>skip_upperfan</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true., skip calculation of the upper Fan self-energy, which
|
||
involves solving the Sternheimer equation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lshift_q -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lshift_q</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Use a wave-vector grid displaced by half a grid step
|
||
in each direction - meaningful only when ldisp is .true.
|
||
When this option is set, the q2r.x code cannot be used.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help zeu -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>zeu</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> zeu="epsil"
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. in a q=0 calculation for a non metal the
|
||
effective charges are computed from the dielectric
|
||
response. This is the default algorithm. If "epsil"=.true.
|
||
and "zeu"=.false. only the dielectric tensor is calculated.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help zue -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>zue</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. in a q=0 calculation for a non metal the
|
||
effective charges are computed from the phonon
|
||
density responses. This is an alternative algorithm,
|
||
different from the default one (if "trans" .and. "epsil" )
|
||
The results should be the same within numerical noise.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help elop -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>elop</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. calculate electro-optic tensor.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help fpol -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>fpol</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. calculate dynamic polarizabilities
|
||
Requires "epsil"=.true. ( experimental stage:
|
||
see example09 for calculation of methane ).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ldisp -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ldisp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. the run calculates phonons for a grid of
|
||
q-points specified by "nq1", "nq2", "nq3" - for direct
|
||
calculation of the entire phonon dispersion.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nogg -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nogg</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. disable the "gamma_gamma" trick used to speed
|
||
up calculations at q=0 (phonon wavevector) if the sum over
|
||
the Brillouin Zone includes k=0 only. The gamma_gamma
|
||
trick exploits symmetry and acoustic sum rule to reduce
|
||
the number of linear response calculations to the strict
|
||
minimum, as it is done in code phcg.x.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help asr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>asr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Apply Acoustic Sum Rule to dynamical matrix, effective charges
|
||
Works only in conjunction with "gamma_gamma" tricks (see above)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ldiag -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ldiag</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. forces the diagonalization of the dynamical
|
||
matrix also when only a part of the dynamical matrix
|
||
has been calculated. It is used together with "start_irr"
|
||
and "last_irr". If all modes corresponding to a
|
||
given irreducible representation have been calculated,
|
||
the phonon frequencies of that representation are
|
||
correct. The others are zero or wrong. Use with care.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lqdir -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lqdir</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. ph.x creates inside outdir a separate subdirectory
|
||
for each q vector. The flag is set to .true. when "ldisp"=.true.
|
||
and "fildvscf" /= ' ' or when an electron-phonon
|
||
calculation is performed. The induced potential is saved
|
||
separately for each q inside the subdirectories.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help search_sym -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>search_sym</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .true.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Set it to .false. if you want to disable the mode
|
||
symmetry analysis.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {nq1 nq2 nq3} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>nq1, nq2, nq3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0,0,0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Parameters of the Monkhorst-Pack grid (no offset) used
|
||
when "ldisp"=.true. Same meaning as for nk1, nk2, nk3
|
||
in the input of pw.x.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {nk1 nk2 nk3 k1 k2 k3} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>nk1, nk2, nk3, k1, k2, k3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0,0,0,0,0,0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
When these parameters are specified the phonon program
|
||
runs a pw non-self consistent calculation with a different
|
||
k-point grid thant that used for the charge density.
|
||
This occurs even in the Gamma case.
|
||
"nk1", "nk2", "nk3" are the parameters of the Monkhorst-Pack grid
|
||
with offset determined by "k1", "k2", "k3".
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help diagonalization -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>diagonalization</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'david'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Diagonalization method for the non-SCF calculations.
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'david'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Davidson iterative diagonalization with overlap matrix
|
||
(default). Fast, may in some rare cases fail.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'cg'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Conjugate-gradient-like band-by-band diagonalization.
|
||
Slower than 'david' but uses less memory and is
|
||
(a little bit) more robust.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help read_dns_bare -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>read_dns_bare</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true. the PH code tries to read three files in the DFPT+U
|
||
calculation: dns_orth, dns_bare, d2ns_bare.
|
||
dns_orth and dns_bare are the first-order variations of
|
||
the occupation matrix, while d2ns_bare is the second-order
|
||
variation of the occupation matrix. These matrices are
|
||
computed only once during the DFPT+U calculation. However,
|
||
their calculation (especially of d2ns_bare) is computationally
|
||
expensive, this is why they are written to file and then can be
|
||
read (e.g. for restart) in order to save time.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ldvscf_interpolate -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ldvscf_interpolate</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true., use Fourier interpolation of phonon potential
|
||
to compute the induced part of phonon potential at each
|
||
q point. Results of a dvscf_q2r.x run is needed.
|
||
Requires "trans" = .false..
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help wpot_dir -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>wpot_dir</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> outdir // 'w_pot/'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Directory where the w_pot binary files are written.
|
||
Must be the same with "wpot_dir" used in dvscf_q2r.x.
|
||
The real space potential files are stored in "wpot_dir"
|
||
with names ${prefix}.wpot.irc${irc}//"1".
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help do_long_range -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>do_long_range</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true., add the long-range part of the potential
|
||
to the Fourier interpolated potential as in:
|
||
S. Ponce et al, J. Chem. Phys. 143, 102813 (2015).
|
||
Reads dielectric matrix and Born effective charges from
|
||
the ${wpot_dir}/tensors.dat file, written in dvscf_q2r.x.
|
||
Currently, only the dipole (Frohlich) part is implemented.
|
||
The quadrupole part is not implemented.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help do_charge_neutral -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>do_charge_neutral</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .false.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .true., impose charge neutrality on the Born effective
|
||
charges. Used only if "do_long_range" = .true..
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help start_irr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>start_irr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>See: </em> last_irr
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Perform calculations only from "start_irr" to "last_irr"
|
||
irreducible representations.
|
||
|
||
IMPORTANT:
|
||
* "start_irr" must be <= 3*nat
|
||
* do not specify "nat_todo" together with
|
||
"start_irr", "last_irr"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help last_irr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>last_irr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 3*nat
|
||
</li>
|
||
<br><li> <em>See: </em> start_irr
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Perform calculations only from "start_irr" to "last_irr"
|
||
irreducible representations.
|
||
|
||
IMPORTANT:
|
||
* "start_irr" must be <= 3*nat
|
||
* do not specify "nat_todo" together with
|
||
"start_irr", "last_irr"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nat_todo -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nat_todo</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0, i.e. displace all atoms
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Choose the subset of atoms to be used in the linear response
|
||
calculation: "nat_todo" atoms, specified in input (see below)
|
||
are displaced. Can be used to estimate modes for a molecule
|
||
adsorbed over a surface without performing a full fledged
|
||
calculation. Use with care, at your own risk, and be aware
|
||
that this is an approximation and may not work.
|
||
IMPORTANT:
|
||
* "nat_todo" <= nat
|
||
* if linear-response is calculated for a given atom, it
|
||
should also be done for all symmetry-equivalent atoms,
|
||
or else you will get incorrect results
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help modenum -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>modenum</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
For single-mode phonon calculation : modenum is the index of the
|
||
irreducible representation (irrep) into which the reducible
|
||
representation formed by the 3*nat atomic displacements are
|
||
decomposed in order to perform the phonon calculation.
|
||
Note that a single-mode calculation will not give you the
|
||
frequency of a single phonon mode: in general, the selected
|
||
"modenum" is not an eigenvector. What you get on output is
|
||
a column of the dynamical matrix.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help start_q -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>start_q</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>See: </em> last_q
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Used only when ldisp=.true..
|
||
Computes only the q points from "start_q" to "last_q".
|
||
|
||
IMPORTANT:
|
||
* "start_q" must be <= "nqs" (number of q points found)
|
||
* do not specify "nat_todo" together with
|
||
"start_q", "last_q"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help last_q -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>last_q</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> number of q points
|
||
</li>
|
||
<br><li> <em>See: </em> start_q
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Used only when "ldisp"=.true..
|
||
Computes only the q points from "start_q" to "last_q".
|
||
|
||
IMPORTANT
|
||
* "last_q" must be <= "nqs" (number of q points)
|
||
* do not specify "nat_todo" together with
|
||
"start_q", "last_q"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {dvscf_star_open dvscf_star_dir dvscf_star_ext dvscf_star_basis dvscf_star_pat} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>dvscf_star</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>STRUCTURE</li>
|
||
<br><li> <em>Default: </em> disabled
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
It contains the following components:
|
||
|
||
<b>dvscf_star%open</b> (logical, default: .false.)
|
||
<b>dvscf_star%dir</b> (character, default: outdir//"Rotated_DVSCF" or the
|
||
ESPRESSO_FILDVSCF_DIR environment variable)
|
||
<b>dvscf_star%ext</b> (character, default: "dvscf") the extension to use
|
||
for the name of the output files, see below
|
||
<b>dvscf_star%basis</b> (character, default: "cartesian") the basis on which
|
||
the rotated dvscf will be saved
|
||
<b>dvscf_star%pat</b> (logical, default: false) save an optional file with the
|
||
displacement patterns and q vector for each dvscf file
|
||
|
||
IF dvscf_star%open is .true. use symmetry to compute and store the variation
|
||
of the self-consistent potential on every q* in the star of the present q.
|
||
|
||
The rotated dvscf will then be stored in directory dvscf_star%dir with name
|
||
prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates
|
||
of the q-point, expressed as fractions in crystalline coordinates
|
||
(notice that ph.x reads q-points in cartesian coordinates).
|
||
E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4"
|
||
|
||
The dvscf can be represented on a basis of cartesian 1-atom displacements
|
||
(dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point
|
||
(dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'.
|
||
Each dvscf file comes with a corresponding pattern file with an additional ".pat"
|
||
suffix; this file contains information about the basis and the q-point of the dvscf.
|
||
|
||
Note: rotating dvscf can require a large amount of RAM memory and can be i/o
|
||
intensive; in its current implementation all the operations are done
|
||
on a single processor.
|
||
Note2: this feature is currently untested with image parallelisation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {drho_star_open drho_star_dir drho_star_ext drho_star_basis drho_star_pat} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>drho_star</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>STRUCTURE</li>
|
||
<br><li> <em>Default: </em> disabled
|
||
</li>
|
||
<br><li> <em>See: </em> dvscf_star
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
It contains the following components:
|
||
|
||
<b>drho_star%open</b> (logical, default: .false.)
|
||
<b>drho_star%dir</b> (character, default: outdir//"Rotated_DRHO" or the
|
||
ESPRESSO_FILDRHO_DIR environment variable)
|
||
<b>drho_star%ext</b> (character, default: "drho") the extension to use
|
||
for the name of the output files, see below
|
||
<b>drho_star%basis</b> (character, default: "modes") the basis on which
|
||
the rotated drho will be saved
|
||
<b>drho_star%pat</b> (logical, default: true) save an optional file with the
|
||
displacement patterns and q vector for each drho file
|
||
|
||
Like "dvscf_star", but for the perturbation of the charge density.
|
||
Notice that the defaults are different.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {xq1 xq2 xq3} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b> xq(1) xq(2) xq(3)
|
||
</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
The phonon wavevector, in units of 2pi/a0
|
||
(a0 = lattice parameter).
|
||
Not used if "ldisp"=.true. or "qplot"=.true.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nqs -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nqs</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Number of q points in the list. Used only if "qplot"=.true.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help qPoints -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>xq1, xq2, xq3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
q-point coordinates; used only with "ldisp"=.true. and qplot=.true.
|
||
The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter).
|
||
The meaning of these q points and their weights nq depend on the
|
||
flags q2d and q_in_band_form. (NB: nq is integer)
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>nq</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
The weight of the q-point; the meaning of nq depends
|
||
on the flags q2d and q_in_band_form.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nat_todo_list -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b> atom(1) atom(2) ... atom(nat_todo)
|
||
</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Contains the list of indices of atoms used in the
|
||
calculation if "nat_todo" is specified.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|