mirror of https://gitlab.com/QEF/q-e.git
4751 lines
140 KiB
Tcl
4751 lines
140 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 calculation -helpfmt helpdoc -helptext {
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<ul>
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<li> <em>Variable: </em><big><b>calculation</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> 'scf'
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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>
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A string describing the task to be performed. Options are:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><b>'scf'</b></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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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>'nscf'</b></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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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>'bands'</b></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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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>'relax'</b></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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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>'md'</b></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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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>'vc-relax'</b></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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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>'vc-md'</b></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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</pre></dd>
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</dl>
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<pre>
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(vc = variable-cell).
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</pre>
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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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help title -helpfmt helpdoc -helptext {
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||
<ul>
|
||
<li> <em>Variable: </em><big><b>title</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> ' '
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||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
reprinted on output.
|
||
</pre></blockquote>
|
||
</ul>
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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>
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||
<li> <em>Variable: </em><big><b>verbosity</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'low'
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||
</li>
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||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Currently two verbosity levels are implemented:
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||
</pre>
|
||
<dl style="margin-left: 1.5em;">
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||
<dt><tt><b>'high'</b></tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
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||
<dt><tt><b>'low'</b></tt></dt>
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||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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||
</pre></dd>
|
||
</dl>
|
||
<pre>
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||
<b>'debug'</b> and <b>'medium'</b> have the same effect as <b>'high';</b>
|
||
<b>'default'</b> and <b>'minimal'</b> as <b>'low'</b>
|
||
</pre>
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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 restart_mode -helpfmt helpdoc -helptext {
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<ul>
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||
<li> <em>Variable: </em><big><b>restart_mode</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> 'from_scratch'
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||
</li>
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||
<br><li> <em>Description:</em>
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||
</li>
|
||
<blockquote>
|
||
<pre> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
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||
<dt><tt><b>'from_scratch'</b> :</tt></dt>
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||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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||
From scratch. This is the normal way to perform a PWscf calculation
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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>'restart'</b> :</tt></dt>
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||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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||
From previous interrupted run. Use this switch only if you want to
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||
continue an interrupted calculation, not to start a new one, or to
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||
perform non-scf calculations. Works only if the calculation was
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||
cleanly stopped using variable "max_seconds", or by user request
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||
with an "exit file" (i.e.: create a file "prefix".EXIT, in directory
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||
"outdir"; see variables "prefix", "outdir"). Overrides "startingwfc"
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||
and "startingpot".
|
||
</pre></dd>
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||
</dl>
|
||
</blockquote>
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||
</ul>
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||
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||
}
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# ------------------------------------------------------------------------
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help wf_collect -helpfmt helpdoc -helptext {
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<ul>
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||
<li> <em>Variable: </em><big><b>wf_collect</b></big>
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||
</li>
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||
<br><li> <em>Type: </em>LOGICAL</li>
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||
<br><li> <em>Default: </em> .TRUE.
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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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||
This flag controls the way wavefunctions are stored to disk :
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||
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||
.TRUE. collect wavefunctions from all processors, store them
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||
into the output data directory "outdir"/"prefix".save
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||
The resulting format is portable to a different number
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||
of processor, or different kind of parallelization
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||
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||
.FALSE. do not collect wavefunctions, leave them in temporary
|
||
local files (one per processor). The resulting format
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||
is readable only on the same number of processors and
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||
with the same knd of paralleliztio used to write it.
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||
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||
Note that this flag has no effect on reading, only on writing.
|
||
</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 nstep -helpfmt helpdoc -helptext {
|
||
<ul>
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||
<li> <em>Variable: </em><big><b>nstep</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>
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||
1 if "calculation" == 'scf', 'nscf', 'bands';
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||
50 for the other cases
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||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
number of molecular-dynamics or structural optimization steps
|
||
performed in this run
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
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||
|
||
|
||
# ------------------------------------------------------------------------
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||
help iprint -helpfmt helpdoc -helptext {
|
||
<ul>
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||
<li> <em>Variable: </em><big><b>iprint</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> write only at convergence
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
band energies are written every <i>iprint</i> iterations
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||
</pre></blockquote>
|
||
</ul>
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||
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||
}
|
||
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||
|
||
# ------------------------------------------------------------------------
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||
help tstress -helpfmt helpdoc -helptext {
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||
<ul>
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||
<li> <em>Variable: </em><big><b>tstress</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<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>
|
||
<blockquote><pre>
|
||
calculate stress. It is set to .TRUE. automatically if
|
||
"calculation" == 'vc-md' or 'vc-relax'
|
||
</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 tprnfor -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>tprnfor</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
calculate forces. It is set to .TRUE. automatically if
|
||
"calculation" == 'relax','md','vc-md'
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||
</pre></blockquote>
|
||
</ul>
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||
|
||
}
|
||
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||
|
||
# ------------------------------------------------------------------------
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||
help dt -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>dt</b></big>
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||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 20.D0
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||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
time step for molecular dynamics, in Rydberg atomic units
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||
(1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses
|
||
Hartree atomic units, half that much!!!)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help outdir -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>outdir</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em>
|
||
value of the ESPRESSO_TMPDIR environment variable if set;
|
||
current directory ('./') otherwise
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
input, temporary, output files are found in this directory,
|
||
see also "wfcdir"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help wfcdir -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>wfcdir</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> same as "outdir"
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
This directory specifies where to store files generated by
|
||
each processor (*.wfc{N}, *.igk{N}, etc.). Useful for
|
||
machines without a parallel file system: set "wfcdir" to
|
||
a local file system, while "outdir" should be a parallel
|
||
or networkfile system, visible to all processors. Beware:
|
||
in order to restart from interrupted runs, or to perform
|
||
further calculations using the produced data files, you
|
||
may need to copy files to "outdir". Works only for pw.x.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help prefix -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>prefix</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'pwscf'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
prepended to input/output filenames:
|
||
prefix.wfc, prefix.rho, etc.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lkpoint_dir -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lkpoint_dir</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. a subdirectory for each k_point is not opened
|
||
in the "prefix".save directory; Kohn-Sham eigenvalues are
|
||
stored instead in a single file for all k-points. Currently
|
||
doesn't work together with "wf_collect"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
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.D+7, or 150 days, i.e. no time limit
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Jobs stops after "max_seconds" CPU time. Use this option
|
||
in conjunction with option "restart_mode" if you need to
|
||
split a job too long to complete into shorter jobs that
|
||
fit into your batch queues.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help etot_conv_thr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>etot_conv_thr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.0D-4
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Convergence threshold on total energy (a.u) for ionic
|
||
minimization: the convergence criterion is satisfied
|
||
when the total energy changes less than "etot_conv_thr"
|
||
between two consecutive scf steps. Note that "etot_conv_thr"
|
||
is extensive, like the total energy.
|
||
See also "forc_conv_thr" - both criteria must be satisfied
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help forc_conv_thr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>forc_conv_thr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.0D-3
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Convergence threshold on forces (a.u) for ionic minimization:
|
||
the convergence criterion is satisfied when all components of
|
||
all forces are smaller than "forc_conv_thr".
|
||
See also "etot_conv_thr" - both criteria must be satisfied
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help disk_io -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>disk_io</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> see below
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Specifies the amount of disk I/O activity:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'high'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
save all data to disk at each SCF step
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'medium'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
save wavefunctions at each SCF step unless
|
||
there is a single k-point per process (in which
|
||
case the behavior is the same as 'low')
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'low'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
store wfc in memory, save only at the end
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'none'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
do not save anything, not even at the end
|
||
('scf', 'nscf', 'bands' calculations; some data
|
||
may be written anyway for other calculations)
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
<b>Default</b> is <b>'low'</b> for the scf case, <b>'medium'</b> otherwise.
|
||
Note that the needed RAM increases as disk I/O decreases!
|
||
It is no longer needed to specify 'high' in order to be able
|
||
to restart from an interrupted calculation (see "restart_mode")
|
||
but you cannot restart in "disk_io"=='none'
|
||
</pre>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help pseudo_dir -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>pseudo_dir</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em>
|
||
value of the $ESPRESSO_PSEUDO environment variable if set;
|
||
'$HOME/espresso/pseudo/' otherwise
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
directory containing pseudopotential files
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help tefield -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>tefield</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 saw-like potential simulating an electric field
|
||
is added to the bare ionic potential. See variables "edir",
|
||
"eamp", "emaxpos", "eopreg" for the form and size of
|
||
the added potential.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help dipfield -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>dipfield</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. and "tefield"==.TRUE. a dipole correction is also
|
||
added to the bare ionic potential - implements the recipe
|
||
of L. Bengtsson, "PRB 59, 12301 (1999)". See variables "edir",
|
||
"emaxpos", "eopreg" for the form of the correction. Must
|
||
be used ONLY in a slab geometry, for surface calculations,
|
||
with the discontinuity FALLING IN THE EMPTY SPACE.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lelfield -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lelfield</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 homogeneous finite electric field described
|
||
through the modern theory of the polarization is applied.
|
||
This is different from "tefield" == .true. !
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nberrycyc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nberrycyc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
In the case of a finite electric field ( "lelfield" == .TRUE. )
|
||
it defines the number of iterations for converging the
|
||
wavefunctions in the electric field Hamiltonian, for each
|
||
external iteration on the charge density
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lorbm -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lorbm</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 <b>.TRUE.</b> perform orbital magnetization calculation.
|
||
If finite electric field is applied ("lelfield"==.true.) only Kubo terms are computed
|
||
[for details see New J. Phys. 12, 053032 (2010), "doi:10.1088/1367-2630/12/5/053032"].
|
||
|
||
The type of calculation is <b>'nscf'</b> and should be performed on an automatically
|
||
generated uniform grid of k points.
|
||
|
||
Works ONLY with norm-conserving pseudopotentials.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lberry -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lberry</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. perform a Berry phase calculation.
|
||
See the header of PW/src/bp_c_phase.f90 for documentation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help gdir -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>gdir</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
For Berry phase calculation: direction of the k-point
|
||
strings in reciprocal space. Allowed values: 1, 2, 3
|
||
1=first, 2=second, 3=third reciprocal lattice vector
|
||
For calculations with finite electric fields
|
||
("lelfield"==.true.) "gdir" is the direction of the field.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nppstr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nppstr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
For Berry phase calculation: number of k-points to be
|
||
calculated along each symmetry-reduced string.
|
||
The same for calculation with finite electric fields
|
||
("lelfield"==.true.).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lfcpopt -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lfcpopt</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .FALSE.
|
||
</li>
|
||
<br><li> <em>See: </em> fcp_mu
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If .TRUE. perform a constant bias potential (constant-mu) calculation
|
||
for a static system with ESM method. See the header of PW/src/fcp.f90
|
||
for documentation.
|
||
|
||
NB:
|
||
- The total energy displayed in 'prefix.out' includes the potentiostat
|
||
contribution (-mu*N).
|
||
- "calculation" must be 'relax'.
|
||
- "assume_isolated" = 'esm' and "esm_bc" = 'bc2' or 'bc3' must be set
|
||
in "SYSTEM" namelist.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help gate -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>gate</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .FALSE.
|
||
</li>
|
||
<br><li> <em>See: </em> zgate, relaxz, block, block_1, block_2, block_height
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
In the case of charged cells ("tot_charge" .ne. 0) setting gate = .TRUE.
|
||
represents the counter charge (i.e. -tot_charge) not by a homogenous
|
||
background charge but with a charged plate, which is placed at "zgate"
|
||
(see below). Details of the gate potential can be found in
|
||
T. Brumme, M. Calandra, F. Mauri; "PRB 89, 245406 (2014)".
|
||
Note, that in systems which are not symmetric with respect to the plate,
|
||
one needs to enable the dipole correction! ("dipfield"=.true.).
|
||
Currently, symmetry can be used with gate=.true. but carefully check
|
||
that no symmetry is included which maps <i>z</i> to -<i>z</i> even if in principle one
|
||
could still use them for symmetric systems (i.e. no dipole correction).
|
||
For "nosym"=.false. verbosity is set to 'high'.
|
||
Note: this option was called "monopole" in v6.0 and 6.1 of pw.x
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ibrav -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ibrav</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>
|
||
Bravais-lattice index. If ibrav /= 0, specify EITHER
|
||
[ "celldm"(1)-"celldm"(6) ] OR [ "A", "B", "C", "cosAB", "cosAC", "cosBC" ]
|
||
but NOT both. The lattice parameter "alat" is set to
|
||
alat = celldm(1) (in a.u.) or alat = A (in Angstrom);
|
||
see below for the other parameters.
|
||
For ibrav=0 specify the lattice vectors in "CELL_PARAMETERS",
|
||
optionally the lattice parameter alat = celldm(1) (in a.u.)
|
||
or = A (in Angstrom), or else it is taken from "CELL_PARAMETERS"
|
||
|
||
ibrav structure celldm(2)-celldm(6)
|
||
or: b,c,cosbc,cosac,cosab
|
||
0 free
|
||
crystal axis provided in input: see card "CELL_PARAMETERS"
|
||
|
||
1 cubic P (sc)
|
||
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,1)
|
||
|
||
2 cubic F (fcc)
|
||
v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
|
||
|
||
3 cubic I (bcc)
|
||
v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1)
|
||
-3 cubic I (bcc), more symmetric axis:
|
||
v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1)
|
||
|
||
4 Hexagonal and Trigonal P celldm(3)=c/a
|
||
v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a)
|
||
|
||
5 Trigonal R, 3fold axis c celldm(4)=cos(gamma)
|
||
The crystallographic vectors form a three-fold star around
|
||
the z-axis, the primitive cell is a simple rhombohedron:
|
||
v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz)
|
||
where c=cos(gamma) is the cosine of the angle gamma between
|
||
any pair of crystallographic vectors, tx, ty, tz are:
|
||
tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3)
|
||
-5 Trigonal R, 3fold axis <111> celldm(4)=cos(gamma)
|
||
The crystallographic vectors form a three-fold star around
|
||
<111>. Defining a' = a/sqrt(3) :
|
||
v1 = a' (u,v,v), v2 = a' (v,u,v), v3 = a' (v,v,u)
|
||
where u and v are defined as
|
||
u = tz - 2*sqrt(2)*ty, v = tz + sqrt(2)*ty
|
||
and tx, ty, tz as for case ibrav=5
|
||
Note: if you prefer x,y,z as axis in the cubic limit,
|
||
set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty
|
||
See also the note in Modules/latgen.f90
|
||
|
||
6 Tetragonal P (st) celldm(3)=c/a
|
||
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a)
|
||
|
||
7 Tetragonal I (bct) celldm(3)=c/a
|
||
v1=(a/2)(1,-1,c/a), v2=(a/2)(1,1,c/a), v3=(a/2)(-1,-1,c/a)
|
||
|
||
8 Orthorhombic P celldm(2)=b/a
|
||
celldm(3)=c/a
|
||
v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c)
|
||
|
||
9 Orthorhombic base-centered(bco) celldm(2)=b/a
|
||
celldm(3)=c/a
|
||
v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c)
|
||
-9 as 9, alternate description
|
||
v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c)
|
||
|
||
10 Orthorhombic face-centered celldm(2)=b/a
|
||
celldm(3)=c/a
|
||
v1 = (a/2,0,c/2), v2 = (a/2,b/2,0), v3 = (0,b/2,c/2)
|
||
|
||
11 Orthorhombic body-centered celldm(2)=b/a
|
||
celldm(3)=c/a
|
||
v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2)
|
||
|
||
12 Monoclinic P, unique axis c celldm(2)=b/a
|
||
celldm(3)=c/a,
|
||
celldm(4)=cos(ab)
|
||
v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0), v3 = (0,0,c)
|
||
where gamma is the angle between axis a and b.
|
||
-12 Monoclinic P, unique axis b celldm(2)=b/a
|
||
celldm(3)=c/a,
|
||
celldm(5)=cos(ac)
|
||
v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta))
|
||
where beta is the angle between axis a and c
|
||
|
||
13 Monoclinic base-centered celldm(2)=b/a
|
||
celldm(3)=c/a,
|
||
celldm(4)=cos(ab)
|
||
v1 = ( a/2, 0, -c/2),
|
||
v2 = (b*cos(gamma), b*sin(gamma), 0),
|
||
v3 = ( a/2, 0, c/2),
|
||
where gamma is the angle between axis a and b
|
||
|
||
14 Triclinic celldm(2)= b/a,
|
||
celldm(3)= c/a,
|
||
celldm(4)= cos(bc),
|
||
celldm(5)= cos(ac),
|
||
celldm(6)= cos(ab)
|
||
v1 = (a, 0, 0),
|
||
v2 = (b*cos(gamma), b*sin(gamma), 0)
|
||
v3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma),
|
||
c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma)
|
||
- cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) )
|
||
where alpha is the angle between axis b and c
|
||
beta is the angle between axis a and c
|
||
gamma is the angle between axis a and b
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help celldm -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>celldm(i), i=1,6</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>See: </em> ibrav
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Crystallographic constants - see the "ibrav" variable.
|
||
Specify either these OR "A","B","C","cosAB","cosBC","cosAC" NOT both.
|
||
Only needed values (depending on "ibrav") must be specified
|
||
alat = "celldm"(1) is the lattice parameter "a" (in BOHR)
|
||
If "ibrav"==0, only "celldm"(1) is used if present;
|
||
cell vectors are read from card "CELL_PARAMETERS"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {A B C cosAB cosAC cosBC} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>A, B, C, cosAB, cosAC, cosBC</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>See: </em> ibrav
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Traditional crystallographic constants:
|
||
|
||
a,b,c in ANGSTROM
|
||
cosAB = cosine of the angle between axis a and b (gamma)
|
||
cosAC = cosine of the angle between axis a and c (beta)
|
||
cosBC = cosine of the angle between axis b and c (alpha)
|
||
|
||
The axis are chosen according to the value of "ibrav".
|
||
Specify either these OR "celldm" but NOT both.
|
||
Only needed values (depending on "ibrav") must be specified.
|
||
|
||
The lattice parameter alat = A (in ANGSTROM ).
|
||
|
||
If "ibrav" == 0, only A is used if present, and
|
||
cell vectors are read from card "CELL_PARAMETERS".
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nat -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nat</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 atoms in the unit cell (ALL atoms, except if
|
||
space_group is set, in which case, INEQUIVALENT atoms)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ntyp -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ntyp</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 types of atoms in the unit cell
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nbnd -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nbnd</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em>
|
||
for an insulator, "nbnd" = number of valence bands
|
||
("nbnd" = # of electrons /2);
|
||
<br> for a metal, 20% more (minimum 4 more)
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Number of electronic states (bands) to be calculated.
|
||
Note that in spin-polarized calculations the number of
|
||
k-point, not the number of bands per k-point, is doubled
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help tot_charge -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>tot_charge</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Total charge of the system. Useful for simulations with charged cells.
|
||
By default the unit cell is assumed to be neutral (tot_charge=0).
|
||
tot_charge=+1 means one electron missing from the system,
|
||
tot_charge=-1 means one additional electron, and so on.
|
||
|
||
In a periodic calculation a compensating jellium background is
|
||
inserted to remove divergences if the cell is not neutral.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help starting_charge -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>starting_charge(i), i=1,ntyp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
starting charge on atomic type 'i',
|
||
to create starting potential with "startingpot" = 'atomic'.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help tot_magnetization -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>tot_magnetization</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> -1 [unspecified]
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Total majority spin charge - minority spin charge.
|
||
Used to impose a specific total electronic magnetization.
|
||
If unspecified then tot_magnetization variable is ignored and
|
||
the amount of electronic magnetization is determined during
|
||
the self-consistent cycle.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help starting_magnetization -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>starting_magnetization(i), i=1,ntyp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Starting spin polarization on atomic type 'i' in a spin
|
||
polarized calculation. Values range between -1 (all spins
|
||
down for the valence electrons of atom type 'i') to 1
|
||
(all spins up). Breaks the symmetry and provides a starting
|
||
point for self-consistency. The default value is zero, BUT a
|
||
value MUST be specified for AT LEAST one atomic type in spin
|
||
polarized calculations, unless you constrain the magnetization
|
||
(see "tot_magnetization" and "constrained_magnetization").
|
||
Note that if you start from zero initial magnetization, you
|
||
will invariably end up in a nonmagnetic (zero magnetization)
|
||
state. If you want to start from an antiferromagnetic state,
|
||
you may need to define two different atomic species
|
||
corresponding to sublattices of the same atomic type.
|
||
starting_magnetization is ignored if you are performing a
|
||
non-scf calculation, if you are restarting from a previous
|
||
run, or restarting from an interrupted run.
|
||
If you fix the magnetization with "tot_magnetization",
|
||
you should not specify starting_magnetization.
|
||
In the spin-orbit case starting with zero
|
||
starting_magnetization on all atoms imposes time reversal
|
||
symmetry. The magnetization is never calculated and
|
||
kept zero (the internal variable domag is .FALSE.).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ecutwfc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ecutwfc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Status: </em> REQUIRED
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
kinetic energy cutoff (Ry) for wavefunctions
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ecutrho -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ecutrho</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 4 * "ecutwfc"
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Kinetic energy cutoff (Ry) for charge density and potential
|
||
For norm-conserving pseudopotential you should stick to the
|
||
default value, you can reduce it by a little but it will
|
||
introduce noise especially on forces and stress.
|
||
If there are ultrasoft PP, a larger value than the default is
|
||
often desirable (ecutrho = 8 to 12 times "ecutwfc", typically).
|
||
PAW datasets can often be used at 4*"ecutwfc", but it depends
|
||
on the shape of augmentation charge: testing is mandatory.
|
||
The use of gradient-corrected functional, especially in cells
|
||
with vacuum, or for pseudopotential without non-linear core
|
||
correction, usually requires an higher values of ecutrho
|
||
to be accurately converged.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ecutfock -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ecutfock</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> ecutrho
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Kinetic energy cutoff (Ry) for the exact exchange operator in
|
||
EXX type calculations. By default this is the same as "ecutrho"
|
||
but in some EXX calculations significant speed-up can be found
|
||
by reducing ecutfock, at the expense of some loss in accuracy.
|
||
Must be .gt. "ecutwfc". Not implemented for stress calculation.
|
||
Use with care, especially in metals where it may give raise
|
||
to instabilities.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {nr1 nr2 nr3} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>nr1, nr2, nr3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Three-dimensional FFT mesh (hard grid) for charge
|
||
density (and scf potential). If not specified
|
||
the grid is calculated based on the cutoff for
|
||
charge density (see also "ecutrho")
|
||
Note: you must specify all three dimensions for this setting to
|
||
be used.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {nr1s nr2s nr3s} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>nr1s, nr2s, nr3s</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Three-dimensional mesh for wavefunction FFT and for the smooth
|
||
part of charge density ( smooth grid ).
|
||
Coincides with "nr1", "nr2", "nr3" if "ecutrho" = 4 * ecutwfc ( default )
|
||
Note: you must specify all three dimensions for this setting to
|
||
be used.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nosym -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nosym</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.) symmetry is not used. Consequences:
|
||
|
||
- if a list of k points is provided in input, it is used
|
||
"as is": symmetry-inequivalent k-points are not generated,
|
||
and the charge density is not symmetrized;
|
||
|
||
- if a uniform (Monkhorst-Pack) k-point grid is provided in
|
||
input, it is expanded to cover the entire Brillouin Zone,
|
||
irrespective of the crystal symmetry.
|
||
Time reversal symmetry is assumed so k and -k are considered
|
||
as equivalent unless "noinv"=.true. is specified.
|
||
|
||
Do not use this option unless you know exactly what you want
|
||
and what you get. May be useful in the following cases:
|
||
- in low-symmetry large cells, if you cannot afford a k-point
|
||
grid with the correct symmetry
|
||
- in MD simulations
|
||
- in calculations for isolated atoms
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nosym_evc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nosym_evc</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.) symmetry is not used, and k points are
|
||
forced to have the symmetry of the Bravais lattice;
|
||
an automatically generated Monkhorst-Pack grid will contain
|
||
all points of the grid over the entire Brillouin Zone,
|
||
plus the points rotated by the symmetries of the Bravais
|
||
lattice which were not in the original grid. The same
|
||
applies if a k-point list is provided in input instead
|
||
of a Monkhorst-Pack grid. Time reversal symmetry is assumed
|
||
so k and -k are equivalent unless "noinv"=.true. is specified.
|
||
This option differs from "nosym" because it forces k-points
|
||
in all cases to have the full symmetry of the Bravais lattice
|
||
(not all uniform grids have such property!)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help noinv -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>noinv</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 usage of k => -k symmetry
|
||
(time reversal) in k-point generation
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help no_t_rev -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>no_t_rev</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 usage of magnetic symmetry operations
|
||
that consist in a rotation + time reversal.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help force_symmorphic -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>force_symmorphic</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.) force the symmetry group to be symmorphic by disabling
|
||
symmetry operations having an associated fractionary translation
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help use_all_frac -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>use_all_frac</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.) do not discard symmetry operations with an
|
||
associated fractionary translation that does not send the
|
||
real-space FFT grid into itself. These operations are
|
||
incompatible with real-space symmetrization but not with the
|
||
new G-space symmetrization. BEWARE: do not use for phonons
|
||
and for hybrid functionals! Both still use symmetrization
|
||
in real space.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help occupations -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>occupations</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'smearing'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
gaussian smearing for metals;
|
||
see variables "smearing" and "degauss"
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'tetrahedra'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Tetrahedron method, Bloechl's version:
|
||
P.E. Bloechl, "PRB 49, 16223 (1994)"
|
||
Requires uniform grid of k-points, to be
|
||
automatically generated (see card "K_POINTS").
|
||
Well suited for calculation of DOS,
|
||
less so (because not variational) for
|
||
force/optimization/dynamics calculations.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'tetrahedra_lin'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Original linear tetrahedron method.
|
||
To be used only as a reference;
|
||
the optimized tetrahedron method is more efficient.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'tetrahedra_opt'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Optimized tetrahedron method:
|
||
see M. Kawamura, "PRB 89, 094515 (2014)".
|
||
Can be used for phonon calculations as well.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'fixed'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
for insulators with a gap
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'from_input'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
The occupation are read from input file,
|
||
card "OCCUPATIONS". Option valid only for a
|
||
single k-point, requires "nbnd" to be set
|
||
in input. Occupations should be consistent
|
||
with the value of "tot_charge".
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help one_atom_occupations -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>one_atom_occupations</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 for isolated atoms ("nat"=1) together with
|
||
"occupations"='from_input'. If it is .TRUE., the wavefunctions
|
||
are ordered as the atomic starting wavefunctions, independently
|
||
from their eigenvalue. The occupations indicate which atomic
|
||
states are filled.
|
||
|
||
The order of the states is written inside the UPF pseudopotential file.
|
||
In the scalar relativistic case:
|
||
S -> l=0, m=0
|
||
P -> l=1, z, x, y
|
||
D -> l=2, r^2-3z^2, xz, yz, xy, x^2-y^2
|
||
|
||
In the noncollinear magnetic case (with or without spin-orbit),
|
||
each group of states is doubled. For instance:
|
||
P -> l=1, z, x, y for spin up, l=1, z, x, y for spin down.
|
||
Up and down is relative to the direction of the starting
|
||
magnetization.
|
||
|
||
In the case with spin-orbit and time-reversal
|
||
("starting_magnetization"=0.0) the atomic wavefunctions are
|
||
radial functions multiplied by spin-angle functions.
|
||
For instance:
|
||
P -> l=1, j=1/2, m_j=-1/2,1/2. l=1, j=3/2,
|
||
m_j=-3/2, -1/2, 1/2, 3/2.
|
||
|
||
In the magnetic case with spin-orbit the atomic wavefunctions
|
||
can be forced to be spin-angle functions by setting
|
||
"starting_spin_angle" to .TRUE..
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help starting_spin_angle -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>starting_spin_angle</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>
|
||
In the spin-orbit case when "domag"=.TRUE., by default,
|
||
the starting wavefunctions are initialized as in scalar
|
||
relativistic noncollinear case without spin-orbit.
|
||
|
||
By setting "starting_spin_angle"=.TRUE. this behaviour can
|
||
be changed and the initial wavefunctions are radial
|
||
functions multiplied by spin-angle functions.
|
||
|
||
When "domag"=.FALSE. the initial wavefunctions are always
|
||
radial functions multiplied by spin-angle functions
|
||
independently from this flag.
|
||
|
||
When "lspinorb" is .FALSE. this flag is not used.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help degauss -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>degauss</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.D0 Ry
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
value of the gaussian spreading (Ry) for brillouin-zone
|
||
integration in metals.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help smearing -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>smearing</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'gaussian'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'gaussian'</b>, <b>'gauss'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
ordinary Gaussian spreading (Default)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'methfessel-paxton'</b>, <b>'m-p'</b>, <b>'mp'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Methfessel-Paxton first-order spreading
|
||
(see "PRB 40, 3616 (1989)").
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'marzari-vanderbilt'</b>, <b>'cold'</b>, <b>'m-v'</b>, <b>'mv'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Marzari-Vanderbilt cold smearing
|
||
(see "PRL 82, 3296 (1999)")
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'fermi-dirac'</b>, <b>'f-d'</b>, <b>'fd'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
smearing with Fermi-Dirac function
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nspin -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nspin</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
nspin = 1 : non-polarized calculation (default)
|
||
|
||
nspin = 2 : spin-polarized calculation, LSDA
|
||
(magnetization along z axis)
|
||
|
||
nspin = 4 : spin-polarized calculation, noncollinear
|
||
(magnetization in generic direction)
|
||
DO NOT specify "nspin" in this case;
|
||
specify "noncolin"=.TRUE. instead
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help noncolin -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>noncolin</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 program will perform a noncollinear calculation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ecfixed -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ecfixed</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.0
|
||
</li>
|
||
<br><li> <em>See: </em> q2sigma
|
||
</li>
|
||
<br>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help qcutz -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>qcutz</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.0
|
||
</li>
|
||
<br><li> <em>See: </em> q2sigma
|
||
</li>
|
||
<br>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help q2sigma -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>q2sigma</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
ecfixed, qcutz, q2sigma: parameters for modified functional to be
|
||
used in variable-cell molecular dynamics (or in stress calculation).
|
||
"ecfixed" is the value (in Rydberg) of the constant-cutoff;
|
||
"qcutz" and "q2sigma" are the height and the width (in Rydberg)
|
||
of the energy step for reciprocal vectors whose square modulus
|
||
is greater than "ecfixed". In the kinetic energy, G^2 is
|
||
replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
|
||
See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),
|
||
"doi:10.1016/0022-3697(94)00228-2"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help input_dft -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>input_dft</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> read from pseudopotential files
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Exchange-correlation functional: eg 'PBE', 'BLYP' etc
|
||
See Modules/funct.f90 for allowed values.
|
||
Overrides the value read from pseudopotential files.
|
||
Use with care and if you know what you are doing!
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help exx_fraction -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>exx_fraction</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> it depends on the specified functional
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Fraction of EXX for hybrid functional calculations. In the case of
|
||
"input_dft"='PBE0', the default value is 0.25, while for "input_dft"='B3LYP'
|
||
the "exx_fraction" default value is 0.20.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help screening_parameter -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>screening_parameter</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.106
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
screening_parameter for HSE like hybrid functionals.
|
||
For more information, see:
|
||
J. Chem. Phys. 118, 8207 (2003), "doi:10.1063/1.1564060"
|
||
J. Chem. Phys. 124, 219906 (2006), "doi:10.1063/1.2204597"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help exxdiv_treatment -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>exxdiv_treatment</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'gygi-baldereschi'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Specific for EXX. It selects the kind of approach to be used
|
||
for treating the Coulomb potential divergencies at small q vectors.
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'gygi-baldereschi'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for cubic and quasi-cubic supercells
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'vcut_spherical'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for cubic and quasi-cubic supercells
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'vcut_ws'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for strongly anisotropic supercells, see also "ecutvcut".
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'none'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help x_gamma_extrapolation -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>x_gamma_extrapolation</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>
|
||
Specific for EXX. If .true., extrapolate the G=0 term of the
|
||
potential (see README in examples/EXX_example for more)
|
||
Set this to .false. for GAU-PBE.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ecutvcut -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ecutvcut</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.0 Ry
|
||
</li>
|
||
<br><li> <em>See: </em> exxdiv_treatment
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Reciprocal space cutoff for correcting Coulomb potential
|
||
divergencies at small q vectors.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {nqx1 nqx2 nqx3} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>nqx1, nqx2, nqx3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Three-dimensional mesh for q (k1-k2) sampling of
|
||
the Fock operator (EXX). Can be smaller than
|
||
the number of k-points.
|
||
|
||
Currently this defaults to the size of the k-point mesh used.
|
||
In QE =< 5.0.2 it defaulted to nqx1=nqx2=nqx3=1.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lda_plus_u -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lda_plus_u</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .FALSE.
|
||
</li>
|
||
<br><li> <em>Status: </em>
|
||
DFT+U (formerly known as LDA+U) currently works only for
|
||
a few selected elements. Modify <tt>Modules/set_hubbard_l.f90</tt> and
|
||
<tt>PW/src/tabd.f90</tt> if you plan to use DFT+U with an element that
|
||
is not configured there.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Specify "lda_plus_u" = .TRUE. to enable DFT+U calculations
|
||
See: Anisimov, Zaanen, and Andersen, "PRB 44, 943 (1991)";
|
||
Anisimov et al., "PRB 48, 16929 (1993)";
|
||
Liechtenstein, Anisimov, and Zaanen, "PRB 52, R5467 (1994)".
|
||
You must specify, for each species with a U term, the value of
|
||
U and (optionally) alpha, J of the Hubbard model (all in eV):
|
||
see "lda_plus_u_kind", "Hubbard_U", "Hubbard_alpha", "Hubbard_J"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lda_plus_u_kind -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lda_plus_u_kind</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>
|
||
Specifies the type of DFT+U calculation:
|
||
|
||
0 simplified version of Cococcioni and de Gironcoli,
|
||
"PRB 71, 035105 (2005)", using "Hubbard_U"
|
||
|
||
1 rotationally invariant scheme of Liechtenstein et al.,
|
||
using "Hubbard_U" and "Hubbard_J"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help Hubbard_U -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>Hubbard_U(i), i=1,ntyp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.D0 for all species
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Hubbard_U(i): U parameter (eV) for species i, DFT+U calculation
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help Hubbard_J0 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>Hubbard_J0(i), i=1,ntype</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.D0 for all species
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Hubbard_J0(i): J0 parameter (eV) for species i, DFT+U+J calculation,
|
||
see "PRB 84, 115108 (2011)" for details.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help Hubbard_alpha -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>Hubbard_alpha(i), i=1,ntyp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.D0 for all species
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Hubbard_alpha(i) is the perturbation (on atom i, in eV)
|
||
used to compute U with the linear-response method of
|
||
Cococcioni and de Gironcoli, "PRB 71, 35105 (2005)"
|
||
(only for "lda_plus_u_kind"=0)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help Hubbard_beta -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>Hubbard_beta(i), i=1,ntyp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.D0 for all species
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Hubbard_beta(i) is the perturbation (on atom i, in eV)
|
||
used to compute J0 with the linear-response method of
|
||
Cococcioni and de Gironcoli, "PRB 71, 35105 (2005)"
|
||
(only for "lda_plus_u_kind"=0). See also
|
||
"PRB 84, 115108 (2011)".
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help U_projection_type -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>U_projection_type</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'atomic'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Only active when "lda_plus_U" is .true., specifies the type
|
||
of projector on localized orbital to be used in the DFT+U
|
||
scheme.
|
||
|
||
Currently available choices:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'atomic'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> use atomic wfc's (as they are) to build the projector
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'ortho-atomic'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> use Lowdin orthogonalized atomic wfc's
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'norm-atomic'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Lowdin normalization of atomic wfc. Keep in mind:
|
||
atomic wfc are not orthogonalized in this case.
|
||
This is a "quick and dirty" trick to be used when
|
||
atomic wfc from the pseudopotential are not
|
||
normalized (and thus produce occupation whose
|
||
value exceeds unity). If orthogonalized wfc are
|
||
not needed always try <b>'atomic'</b> first.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'file'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
use the information from file "prefix".atwfc that must
|
||
have been generated previously, for instance by pmw.x
|
||
(see PP/src/poormanwannier.f90 for details).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'pseudo'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
use the pseudopotential projectors. The charge density
|
||
outside the atomic core radii is excluded.
|
||
N.B.: for atoms with +U, a pseudopotential with the
|
||
all-electron atomic wavefunctions is required (i.e.,
|
||
as generated by ld1.x with lsave_wfc flag).
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
NB: forces and stress currently implemented only for the
|
||
'atomic' and 'pseudo' choice.
|
||
</pre>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help edir -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>edir</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
The direction of the electric field or dipole correction is
|
||
parallel to the bg(:,edir) reciprocal lattice vector, so the
|
||
potential is constant in planes defined by FFT grid points;
|
||
"edir" = 1, 2 or 3. Used only if "tefield" is .TRUE.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help emaxpos -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>emaxpos</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.5D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Position of the maximum of the saw-like potential along crystal
|
||
axis "edir", within the unit cell (see below), 0 < emaxpos < 1
|
||
Used only if "tefield" is .TRUE.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help eopreg -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>eopreg</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.1D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Zone in the unit cell where the saw-like potential decreases.
|
||
( see below, 0 < eopreg < 1 ). Used only if "tefield" is .TRUE.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help eamp -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>eamp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.001 a.u.
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Amplitude of the electric field, in ***Hartree*** a.u.;
|
||
1 a.u. = 51.4220632*10^10 V/m. Used only if "tefield"==.TRUE.
|
||
The saw-like potential increases with slope "eamp" in the
|
||
region from ("emaxpos"+"eopreg"-1) to ("emaxpos"), then decreases
|
||
to 0 until ("emaxpos"+"eopreg"), in units of the crystal
|
||
vector "edir". Important: the change of slope of this
|
||
potential must be located in the empty region, or else
|
||
unphysical forces will result.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help angle1 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>angle1(i), i=1,ntyp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
The angle expressed in degrees between the initial
|
||
magnetization and the z-axis. For noncollinear calculations
|
||
only; index i runs over the atom types.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help angle2 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>angle2(i), i=1,ntyp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
The angle expressed in degrees between the projection
|
||
of the initial magnetization on x-y plane and the x-axis.
|
||
For noncollinear calculations only.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help constrained_magnetization -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>constrained_magnetization</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'none'
|
||
</li>
|
||
<br><li> <em>See: </em> lambda, fixed_magnetization
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Used to perform constrained calculations in magnetic systems.
|
||
Currently available choices:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'none'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
no constraint
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'total'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
total magnetization is constrained by
|
||
adding a penalty functional to the total energy:
|
||
|
||
LAMBDA * SUM_{i} ( magnetization(i) - fixed_magnetization(i) )**2
|
||
|
||
where the sum over i runs over the three components of
|
||
the magnetization. Lambda is a real number (see below).
|
||
Noncolinear case only. Use "tot_magnetization" for LSDA
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'atomic'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
atomic magnetization are constrained to the defined
|
||
starting magnetization adding a penalty:
|
||
|
||
LAMBDA * SUM_{i,itype} ( magnetic_moment(i,itype) - mcons(i,itype) )**2
|
||
|
||
where i runs over the cartesian components (or just z
|
||
in the collinear case) and itype over the types (1-ntype).
|
||
mcons(:,:) array is defined from starting_magnetization,
|
||
(and angle1, angle2 in the non-collinear case). lambda is
|
||
a real number
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'total direction'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
the angle theta of the total magnetization
|
||
with the z axis (theta = fixed_magnetization(3))
|
||
is constrained:
|
||
|
||
LAMBDA * ( arccos(magnetization(3)/mag_tot) - theta )**2
|
||
|
||
where mag_tot is the modulus of the total magnetization.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'atomic direction'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
not all the components of the atomic
|
||
magnetic moment are constrained but only the cosine
|
||
of angle1, and the penalty functional is:
|
||
|
||
LAMBDA * SUM_{itype} ( mag_mom(3,itype)/mag_mom_tot - cos(angle1(ityp)) )**2
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
N.B.: symmetrization may prevent to reach the desired orientation
|
||
of the magnetization. Try not to start with very highly symmetric
|
||
configurations or use the nosym flag (only as a last remedy)
|
||
</pre>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help fixed_magnetization -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>fixed_magnetization(i), i=1,3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.d0
|
||
</li>
|
||
<br><li> <em>See: </em> constrained_magnetization
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
total magnetization vector (x,y,z components) to be kept
|
||
fixed when "constrained_magnetization"=='total'
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lambda -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lambda</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.d0
|
||
</li>
|
||
<br><li> <em>See: </em> constrained_magnetization
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
parameter used for constrained_magnetization calculations
|
||
N.B.: if the scf calculation does not converge, try to reduce lambda
|
||
to obtain convergence, then restart the run with a larger lambda
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help report -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>report</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 100
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Number of iterations after which the program
|
||
writes all the atomic magnetic moments.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lspinorb -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>lspinorb</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
if .TRUE. the noncollinear code can use a pseudopotential with
|
||
spin-orbit.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help assume_isolated -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>assume_isolated</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'none'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Used to perform calculation assuming the system to be
|
||
isolated (a molecule or a cluster in a 3D supercell).
|
||
|
||
Currently available choices:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'none'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
(default): regular periodic calculation w/o any correction.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'makov-payne'</b>, <b>'m-p'</b>, <b>'mp'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
the Makov-Payne correction to the
|
||
total energy is computed. An estimate of the vacuum
|
||
level is also calculated so that eigenvalues can be
|
||
properly aligned. ONLY FOR CUBIC SYSTEMS ("ibrav"=1,2,3).
|
||
Theory: G.Makov, and M.C.Payne,
|
||
"Periodic boundary conditions in ab initio
|
||
calculations" , "PRB 51, 4014 (1995)".
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'martyna-tuckerman'</b>, <b>'m-t'</b>, <b>'mt'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Martyna-Tuckerman correction
|
||
to both total energy and scf potential. Adapted from:
|
||
G.J. Martyna, and M.E. Tuckerman,
|
||
"A reciprocal space based method for treating long
|
||
range interactions in ab-initio and force-field-based
|
||
calculation in clusters", J. Chem. Phys. 110, 2810 (1999),
|
||
"doi:10.1063/1.477923".
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'esm'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Effective Screening Medium Method.
|
||
For polarized or charged slab calculation, embeds
|
||
the simulation cell within an effective semi-
|
||
infinite medium in the perpendicular direction
|
||
(along z). Embedding regions can be vacuum or
|
||
semi-infinite metal electrodes (use "esm_bc" to
|
||
choose boundary conditions). If between two
|
||
electrodes, an optional electric field
|
||
('esm_efield') may be applied. Method described in
|
||
M. Otani and O. Sugino, "First-principles calculations
|
||
of charged surfaces and interfaces: A plane-wave
|
||
nonrepeated slab approach", "PRB 73, 115407 (2006)".
|
||
|
||
NB:
|
||
- Two dimensional (xy plane) average charge density
|
||
and electrostatic potentials are printed out to
|
||
'prefix.esm1'.
|
||
|
||
- Requires cell with a_3 lattice vector along z,
|
||
normal to the xy plane, with the slab centered
|
||
around z=0. Also requires symmetry checking to be
|
||
disabled along z, either by setting "nosym" = .TRUE.
|
||
or by very slight displacement (i.e., 5e-4 a.u.)
|
||
of the slab along z.
|
||
|
||
- Components of the total stress; sigma_xy, sigma_yz,
|
||
sigma_zz, sigma_zy, and sigma_zx are meaningless
|
||
bacause ESM stress routines calculate only
|
||
components of stress; sigma_xx, sigma_xy, sigma_yx,
|
||
and sigma_yy.
|
||
|
||
- In case of calculation='vc-relax', use
|
||
cell_dofree='2Dxy' or other parameters so that
|
||
c-vector along z-axis should not be moved.
|
||
|
||
See "esm_bc", "esm_efield", "esm_w", "esm_nfit".
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help esm_bc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>esm_bc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'pbc'
|
||
</li>
|
||
<br><li> <em>See: </em> assume_isolated
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
If "assume_isolated" = 'esm', determines the boundary
|
||
conditions used for either side of the slab.
|
||
|
||
Currently available choices:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'pbc'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> (default): regular periodic calculation (no ESM).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'bc1'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> Vacuum-slab-vacuum (open boundary conditions).
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'bc2'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Metal-slab-metal (dual electrode configuration).
|
||
See also "esm_efield".
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'bc3'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> Vacuum-slab-metal
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help esm_w -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>esm_w</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.d0
|
||
</li>
|
||
<br><li> <em>See: </em> assume_isolated
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If "assume_isolated" = 'esm', determines the position offset
|
||
[in a.u.] of the start of the effective screening region,
|
||
measured relative to the cell edge. (ESM region begins at
|
||
z = +/- [L_z/2 + esm_w] ).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help esm_efield -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>esm_efield</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.d0
|
||
</li>
|
||
<br><li> <em>See: </em> assume_isolated
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If "assume_isolated" = 'esm' and "esm_bc" = 'bc2', gives the
|
||
magnitude of the electric field [Ry/a.u.] to be applied
|
||
between semi-infinite ESM electrodes.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help esm_nfit -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>esm_nfit</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 4
|
||
</li>
|
||
<br><li> <em>See: </em> assume_isolated
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If "assume_isolated" = 'esm', gives the number of z-grid points
|
||
for the polynomial fit along the cell edge.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help fcp_mu -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>fcp_mu</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.d0
|
||
</li>
|
||
<br><li> <em>See: </em> lfcpopt
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
If "lfcpopt" = .TRUE., gives the target Fermi energy [Ry]. One can start
|
||
with appropriate total charge of the system by giving 'tot_charge'.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help vdw_corr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>vdw_corr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'none'
|
||
</li>
|
||
<br><li> <em>See: </em>
|
||
london_s6, london_rcut, london_c6, london_rvdw, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Type of Van der Waals correction. Allowed values:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'grimme-d2'</b>, <b>'Grimme-D2'</b>, <b>'DFT-D'</b>, <b>'dft-d'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Semiempirical Grimme's DFT-D2.
|
||
Optional variables: "london_s6", "london_rcut", "london_c6", "london_rvdw",
|
||
S. Grimme, J. Comp. Chem. 27, 1787 (2006), "doi:10.1002/jcc.20495"
|
||
V. Barone et al., J. Comp. Chem. 30, 934 (2009), "doi:10.1002/jcc.21112"
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'TS'</b>, <b>'ts'</b>, <b>'ts-vdw'</b>, <b>'ts-vdW'</b>, <b>'tkatchenko-scheffler'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Tkatchenko-Scheffler dispersion corrections with first-principle derived
|
||
C6 coefficients (implemented in CP only).
|
||
Optional variables: "ts_vdw_econv_thr", "ts_vdw_isolated"
|
||
See A. Tkatchenko and M. Scheffler, "PRL 102, 073005 (2009)".
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'XDM'</b>, <b>'xdm'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Exchange-hole dipole-moment model. Optional variables: "xdm_a1", "xdm_a2"
|
||
A. D. Becke et al., J. Chem. Phys. 127, 154108 (2007), "doi:10.1063/1.2795701"
|
||
A. Otero de la Roza et al., J. Chem. Phys. 136, 174109 (2012),
|
||
"doi:10.1063/1.4705760"
|
||
</pre></dd>
|
||
</dl>
|
||
<pre> Note that non-local functionals (eg vdw-DF) are NOT specified here but in "input_dft"
|
||
</pre>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help london -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>london</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .FALSE.
|
||
</li>
|
||
<br><li> <em>Status: </em>
|
||
OBSOLESCENT, same as "vdw_corr"='DFT-D'
|
||
</li>
|
||
<br>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help london_s6 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>london_s6</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.75
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
global scaling parameter for DFT-D. Default is good for PBE.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help london_c6 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>london_c6(i), i=1,ntyp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> standard Grimme-D2 values
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
atomic C6 coefficient of each atom type
|
||
|
||
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
|
||
"doi:10.1002/jcc.20495" are used; see file Modules/mm_dispersion.f90 )
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help london_rvdw -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>london_rvdw(i), i=1,ntyp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> standard Grimme-D2 values
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
atomic vdw radii of each atom type
|
||
|
||
( if not specified default values from S. Grimme, J. Comp. Chem. 27, 1787 (2006),
|
||
"doi:10.1002/jcc.20495" are used; see file Modules/mm_dispersion.f90 )
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help london_rcut -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>london_rcut</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 200
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
cutoff radius (a.u.) for dispersion interactions
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ts_vdw_econv_thr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ts_vdw_econv_thr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.D-6
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Optional: controls the convergence of the vdW energy (and forces). The default value
|
||
is a safe choice, likely too safe, but you do not gain much in increasing it
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ts_vdw_isolated -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ts_vdw_isolated</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>
|
||
Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy
|
||
for an isolated (non-periodic) system.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help xdm -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>xdm</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>LOGICAL</li>
|
||
<br><li> <em>Default: </em> .FALSE.
|
||
</li>
|
||
<br><li> <em>Status: </em>
|
||
OBSOLESCENT, same as "vdw_corr"='xdm'
|
||
</li>
|
||
<br>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help xdm_a1 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>xdm_a1</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.6836
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Damping function parameter a1 (adimensional). This value should change
|
||
with the exchange-correlation functional. The default corresponds to
|
||
PW86PBE.
|
||
For other functionals, see:
|
||
"http://schooner.chem.dal.ca/wiki/XDM"
|
||
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
|
||
"doi:10.1063/1.4705760"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help xdm_a2 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>xdm_a2</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.5045
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Damping function parameter a2 (angstrom). This value should change
|
||
with the exchange-correlation functional. The default corresponds to
|
||
PW86PBE.
|
||
For other functionals, see:
|
||
"http://schooner.chem.dal.ca/wiki/XDM"
|
||
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
|
||
"doi:10.1063/1.4705760"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help space_group -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>space_group</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>
|
||
The number of the space group of the crystal, as given
|
||
in the International Tables of Crystallography A (ITA).
|
||
This allows to give in input only the inequivalent atomic
|
||
positions. The positions of all the symmetry equivalent atoms
|
||
are calculated by the code. Used only when the atomic positions
|
||
are of type crystal_sg.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help uniqueb -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>uniqueb</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>
|
||
Used only for monoclinic lattices. If .TRUE. the b
|
||
unique ibrav (-12 or -13) are used, and symmetry
|
||
equivalent positions are chosen assuming that the
|
||
two fold axis or the mirror normal is parallel to the
|
||
b axis. If .FALSE. it is parallel to the c axis.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help origin_choice -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>origin_choice</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Used only for space groups that in the ITA allow
|
||
the use of two different origins. origin_choice=1,
|
||
means the first origin, while origin_choice=2 is the
|
||
second origin.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help rhombohedral -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>rhombohedral</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>
|
||
Used only for rhombohedral space groups.
|
||
When .TRUE. the coordinates of the inequivalent atoms are
|
||
given with respect to the rhombohedral axes, when .FALSE.
|
||
the coordinates of the inequivalent atoms are given with
|
||
respect to the hexagonal axes. They are converted internally
|
||
to the rhombohedral axes and "ibrav"=5 is used in both cases.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help zgate -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>zgate</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.5
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
used only if "gate" = .TRUE.
|
||
Specifies the position of the charged plate which represents
|
||
the counter charge in doped systems ("tot_charge" .ne. 0).
|
||
In units of the unit cell length in <i>z</i> direction, "zgate" in ]0,1[
|
||
Details of the gate potential can be found in
|
||
T. Brumme, M. Calandra, F. Mauri; "PRB 89, 245406 (2014)".
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help relaxz -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>relaxz</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>
|
||
used only if "gate" = .TRUE.
|
||
Allows the relaxation of the system towards the charged plate.
|
||
Use carefully and utilize either a layer of fixed atoms or a
|
||
potential barrier ("block"=.TRUE.) to avoid the atoms moving to
|
||
the position of the plate or the dipole of the dipole
|
||
correction ("dipfield"=.TRUE.).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help block -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>block</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>
|
||
used only if "gate" = .TRUE.
|
||
Adds a potential barrier to the total potential seen by the
|
||
electrons to mimic a dielectric in field effect configuration
|
||
and/or to avoid electrons spilling into the vacuum region for
|
||
electron doping. Potential barrier is from "block_1" to "block_2" and
|
||
has a height of block_height.
|
||
If "dipfield" = .TRUE. then "eopreg" is used for a smooth increase and
|
||
decrease of the potential barrier.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help block_1 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>block_1</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.45
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
used only if "gate" = .TRUE. and "block" = .TRUE.
|
||
lower beginning of the potential barrier, in units of the
|
||
unit cell size along <i>z,</i> "block_1" in ]0,1[
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help block_2 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>block_2</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.55
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
used only if "gate" = .TRUE. and "block" = .TRUE.
|
||
upper beginning of the potential barrier, in units of the
|
||
unit cell size along <i>z,</i> "block_2" in ]0,1[
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help block_height -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>block_height</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
used only if "gate" = .TRUE. and "block" = .TRUE.
|
||
Height of the potential barrier in Rydberg.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help electron_maxstep -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>electron_maxstep</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 100
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
maximum number of iterations in a scf step
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help scf_must_converge -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>scf_must_converge</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. do not stop molecular dynamics or ionic relaxation
|
||
when electron_maxstep is reached. Use with care.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help conv_thr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>conv_thr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.D-6
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Convergence threshold for selfconsistency:
|
||
estimated energy error < conv_thr
|
||
(note that conv_thr is extensive, like the total energy).
|
||
|
||
For non-self-consistent calculations, conv_thr is used
|
||
to set the default value of the threshold (ethr) for
|
||
iterative diagonalizazion: see "diago_thr_init"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help adaptive_thr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>adaptive_thr</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. this turns on the use of an adaptive "conv_thr" for
|
||
the inner scf loops when using EXX.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help conv_thr_init -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>conv_thr_init</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.D-3
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
When "adaptive_thr" = .TRUE. this is the convergence threshold
|
||
used for the first scf cycle.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help conv_thr_multi -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>conv_thr_multi</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.D-1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
When "adaptive_thr" = .TRUE. the convergence threshold for
|
||
each scf cycle is given by:
|
||
max( "conv_thr", "conv_thr_multi" * dexx )
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help mixing_mode -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>mixing_mode</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'plain'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'plain'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> charge density Broyden mixing
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'TF'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
as above, with simple Thomas-Fermi screening
|
||
(for highly homogeneous systems)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'local-TF'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
as above, with local-density-dependent TF screening
|
||
(for highly inhomogeneous systems)
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help mixing_beta -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>mixing_beta</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.7D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
mixing factor for self-consistency
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help mixing_ndim -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>mixing_ndim</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 8
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
number of iterations used in mixing scheme.
|
||
If you are tight with memory, you may reduce it to 4 or so.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help mixing_fixed_ns -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>mixing_fixed_ns</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 DFT+U : number of iterations with fixed ns ( ns is the
|
||
atomic density appearing in the Hubbard term ).
|
||
</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> Available options are:
|
||
</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>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'cg-serial'</b>, <b>'david-serial'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
OBSOLETE, use <b>-ndiag 1</b> instead.
|
||
The subspace diagonalization in Davidson is performed
|
||
by a fully distributed-memory parallel algorithm on
|
||
4 or more processors, by default. The allocated memory
|
||
scales down with the number of procs. Procs involved
|
||
in diagonalization can be changed with command-line
|
||
option <b>-ndiag</b> <i>N.</i> On multicore CPUs it is often
|
||
convenient to let just one core per CPU to work
|
||
on linear algebra.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ortho_para -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ortho_para</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0
|
||
</li>
|
||
<br><li> <em>Status: </em> OBSOLETE: use command-line option <tt>"-ndiag XX"</tt> instead
|
||
</li>
|
||
<br>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help diago_thr_init -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>diago_thr_init</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Convergence threshold (ethr) for iterative diagonalization
|
||
(the check is on eigenvalue convergence).
|
||
|
||
For scf calculations: default is 1.D-2 if starting from a
|
||
superposition of atomic orbitals; 1.D-5 if starting from a
|
||
charge density. During self consistency the threshold
|
||
is automatically reduced (but never below 1.D-13) when
|
||
approaching convergence.
|
||
|
||
For non-scf calculations: default is ("conv_thr"/N elec)/10.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help diago_cg_maxiter -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>diago_cg_maxiter</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
For conjugate gradient diagonalization: max number of iterations
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help diago_david_ndim -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>diago_david_ndim</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 4
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
For Davidson diagonalization: dimension of workspace
|
||
(number of wavefunction packets, at least 2 needed).
|
||
A larger value may yield a smaller number of iterations in
|
||
the algorithm but uses more memory and more CPU time in
|
||
subspace diagonalization.
|
||
Try "diago_david_ndim"=2 if you are tight on memory or if
|
||
the time spent in subspace diagonalization (cdiaghg/rdiaghg)
|
||
is significant compared to the time spent in h_psi
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help diago_full_acc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>diago_full_acc</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. all the empty states are diagonalized at the same level
|
||
of accuracy of the occupied ones. Otherwise the empty states are
|
||
diagonalized using a larger threshold (this should not affect
|
||
total energy, forces, and other ground-state properties).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help efield -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>efield</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Amplitude of the finite electric field (in Ry a.u.;
|
||
1 a.u. = 36.3609*10^10 V/m). Used only if "lelfield"==.TRUE.
|
||
and if k-points ("K_POINTS" card) are not automatic.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help efield_cart -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>efield_cart(i), i=1,3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> (0.D0, 0.D0, 0.D0)
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in
|
||
cartesian axis. Used only if "lelfield"==.TRUE. and if
|
||
k-points ("K_POINTS" card) are automatic.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help efield_phase -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>efield_phase</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'none'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'read'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
set the zero of the electronic polarization (with "lelfield"==.true..)
|
||
to the result of a previous calculation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'write'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
write on disk data on electronic polarization to be read in another
|
||
calculation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'none'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
none of the above points
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help startingpot -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>startingpot</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'atomic'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
starting potential from atomic charge superposition
|
||
(default for scf, *relax, *md)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'file'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
start from existing "charge-density.xml" file in the
|
||
directory specified by variables "prefix" and "outdir"
|
||
For nscf and bands calculation this is the default
|
||
and the only sensible possibility.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help startingwfc -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>startingwfc</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'atomic+random'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'atomic'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Start from superposition of atomic orbitals.
|
||
If not enough atomic orbitals are available,
|
||
fill with random numbers the remaining wfcs
|
||
The scf typically starts better with this option,
|
||
but in some high-symmetry cases one can "loose"
|
||
valence states, ending up in the wrong ground state.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'atomic+random'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
As above, plus a superimposed "randomization"
|
||
of atomic orbitals. Prevents the "loss" of states
|
||
mentioned above.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'random'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Start from random wfcs. Slower start of scf but safe.
|
||
It may also reduce memory usage in conjunction with
|
||
"diagonalization"='cg'.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'file'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Start from an existing wavefunction file in the
|
||
directory specified by variables "prefix" and "outdir".
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help tqr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>tqr</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 the real-space algorithm for augmentation
|
||
charges in ultrasoft pseudopotentials.
|
||
Must faster execution of ultrasoft-related calculations,
|
||
but numerically less accurate than the default algorithm.
|
||
Use with care and after testing!
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ion_dynamics -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ion_dynamics</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Specify the type of ionic dynamics.
|
||
|
||
For different type of calculation different possibilities are
|
||
allowed and different default values apply:
|
||
|
||
<b>CASE</b> ( "calculation" == 'relax' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'bfgs'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
<b>(default)</b> use BFGS quasi-newton algorithm,
|
||
based on the trust radius procedure,
|
||
for structural relaxation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'damp'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
use damped (quick-min Verlet)
|
||
dynamics for structural relaxation
|
||
Can be used for constrained
|
||
optimisation: see "CONSTRAINTS" card
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
<b>CASE</b> ( "calculation" == 'md' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'verlet'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
<b>(default)</b> use Verlet algorithm to integrate
|
||
Newton's equation. For constrained
|
||
dynamics, see "CONSTRAINTS" card
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'langevin'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
ion dynamics is over-damped Langevin
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'langevin-smc'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
over-damped Langevin with Smart Monte Carlo:
|
||
see R.J. Rossky, JCP, 69, 4628 (1978), "doi:10.1063/1.436415"
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
<b>CASE</b> ( "calculation" == 'vc-relax' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'bfgs'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
<b>(default)</b> use BFGS quasi-newton algorithm;
|
||
cell_dynamics must be 'bfgs' too
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'damp'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
use damped (Beeman) dynamics for
|
||
structural relaxation
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
<b>CASE</b> ( "calculation" == 'vc-md' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'beeman'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
<b>(default)</b> use Beeman algorithm to integrate
|
||
Newton's equation
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ion_positions -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ion_positions</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'default'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'default'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
if restarting, use atomic positions read from the
|
||
restart file; in all other cases, use atomic
|
||
positions from standard input.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'from_input'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
restart the simulation with atomic positions read
|
||
from standard input, even if restarting.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help pot_extrapolation -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>pot_extrapolation</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'atomic'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Used to extrapolate the potential from preceding ionic steps.
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'none'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no extrapolation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'atomic'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
extrapolate the potential as if it was a sum of
|
||
atomic-like orbitals
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'first_order'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
extrapolate the potential with first-order
|
||
formula
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'second_order'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
as above, with second order formula
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
Note: 'first_order' and 'second-order' extrapolation make sense
|
||
only for molecular dynamics calculations
|
||
</pre>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help wfc_extrapolation -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>wfc_extrapolation</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'none'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Used to extrapolate the wavefunctions from preceding ionic steps.
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'none'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no extrapolation
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'first_order'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
extrapolate the wave-functions with first-order formula.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'second_order'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
as above, with second order formula.
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
Note: <b>'first_order'</b> and <b>'second-order'</b> extrapolation make sense
|
||
only for molecular dynamics calculations
|
||
</pre>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help remove_rigid_rot -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>remove_rigid_rot</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 keyword is useful when simulating the dynamics and/or the
|
||
thermodynamics of an isolated system. If set to true the total
|
||
torque of the internal forces is set to zero by adding new forces
|
||
that compensate the spurious interaction with the periodic
|
||
images. This allows for the use of smaller supercells.
|
||
|
||
BEWARE: since the potential energy is no longer consistent with
|
||
the forces (it still contains the spurious interaction with the
|
||
repeated images), the total energy is not conserved anymore.
|
||
However the dynamical and thermodynamical properties should be
|
||
in closer agreement with those of an isolated system.
|
||
Also the final energy of a structural relaxation will be higher,
|
||
but the relaxation itself should be faster.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ion_temperature -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>ion_temperature</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'not_controlled'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre> Available options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'rescaling'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature via velocity rescaling
|
||
(first method) see parameters "tempw", "tolp", and
|
||
"nraise" (for VC-MD only). This rescaling method
|
||
is the only one currently implemented in VC-MD
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'rescale-v'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature via velocity rescaling
|
||
(second method) see parameters "tempw" and "nraise"
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'rescale-T'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature via velocity rescaling
|
||
(third method) see parameter "delta_t"
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'reduce-T'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
reduce ionic temperature every "nraise" steps
|
||
by the (negative) value "delta_t"
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'berendsen'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature using "soft" velocity
|
||
rescaling - see parameters "tempw" and "nraise"
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'andersen'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
control ionic temperature using Andersen thermostat
|
||
see parameters "tempw" and "nraise"
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'initial'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
initialize ion velocities to temperature "tempw"
|
||
and leave uncontrolled further on
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'not_controlled'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
(default) ionic temperature is not controlled
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help tempw -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>tempw</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 300.D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Starting temperature (Kelvin) in MD runs
|
||
target temperature for most thermostats.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help tolp -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>tolp</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 100.D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Tolerance for velocity rescaling. Velocities are rescaled if
|
||
the run-averaged and target temperature differ more than tolp.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help delta_t -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>delta_t</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
if "ion_temperature" == 'rescale-T' :
|
||
at each step the instantaneous temperature is multiplied
|
||
by delta_t; this is done rescaling all the velocities.
|
||
|
||
if "ion_temperature" == 'reduce-T' :
|
||
every 'nraise' steps the instantaneous temperature is
|
||
reduced by -"delta_t" (i.e. "delta_t" < 0 is added to T)
|
||
|
||
The instantaneous temperature is calculated at the end of
|
||
every ionic move and BEFORE rescaling. This is the temperature
|
||
reported in the main output.
|
||
|
||
For "delta_t" < 0, the actual average rate of heating or cooling
|
||
should be roughly C*delta_t/(nraise*dt) (C=1 for an
|
||
ideal gas, C=0.5 for a harmonic solid, theorem of energy
|
||
equipartition between all quadratic degrees of freedom).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nraise -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nraise</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
if "ion_temperature" == 'reduce-T' :
|
||
every "nraise" steps the instantaneous temperature is
|
||
reduced by -"delta_t" (i.e. "delta_t" is added to the temperature)
|
||
|
||
if "ion_temperature" == 'rescale-v' :
|
||
every "nraise" steps the average temperature, computed from
|
||
the last "nraise" steps, is rescaled to "tempw"
|
||
|
||
if "ion_temperature" == 'rescaling' and "calculation" == 'vc-md' :
|
||
every "nraise" steps the instantaneous temperature
|
||
is rescaled to "tempw"
|
||
|
||
if "ion_temperature" == 'berendsen' :
|
||
the "rise time" parameter is given in units of the time step:
|
||
tau = nraise*dt, so dt/tau = 1/nraise
|
||
|
||
if "ion_temperature" == 'andersen' :
|
||
the "collision frequency" parameter is given as nu=1/tau
|
||
defined above, so nu*dt = 1/nraise
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help refold_pos -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>refold_pos</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 keyword applies only in the case of molecular dynamics or
|
||
damped dynamics. If true the ions are refolded at each step into
|
||
the supercell.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help upscale -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>upscale</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 100.D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Max reduction factor for "conv_thr" during structural optimization
|
||
"conv_thr" is automatically reduced when the relaxation
|
||
approaches convergence so that forces are still accurate,
|
||
but "conv_thr" will not be reduced to less that "conv_thr" / "upscale".
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help bfgs_ndim -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>bfgs_ndim</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Number of old forces and displacements vectors used in the
|
||
PULAY mixing of the residual vectors obtained on the basis
|
||
of the inverse hessian matrix given by the BFGS algorithm.
|
||
When "bfgs_ndim" = 1, the standard quasi-Newton BFGS method is
|
||
used.
|
||
(bfgs only)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help trust_radius_max -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>trust_radius_max</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.8D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Maximum ionic displacement in the structural relaxation.
|
||
(bfgs only)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help trust_radius_min -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>trust_radius_min</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 1.D-3
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Minimum ionic displacement in the structural relaxation
|
||
BFGS is reset when "trust_radius" < "trust_radius_min".
|
||
(bfgs only)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help trust_radius_ini -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>trust_radius_ini</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.5D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Initial ionic displacement in the structural relaxation.
|
||
(bfgs only)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help w_1 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>w_1</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.01D0
|
||
</li>
|
||
<br><li> <em>See: </em> w_2
|
||
</li>
|
||
<br>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help w_2 -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>w_2</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.5D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Parameters used in line search based on the Wolfe conditions.
|
||
(bfgs only)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help cell_dynamics -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>cell_dynamics</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Specify the type of dynamics for the cell.
|
||
For different type of calculation different possibilities
|
||
are allowed and different default values apply:
|
||
|
||
<b>CASE</b> ( "calculation" == 'vc-relax' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'none'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no dynamics
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'sd'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> steepest descent ( not implemented )
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'damp-pr'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
damped (Beeman) dynamics of the Parrinello-Rahman extended lagrangian
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'damp-w'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
damped (Beeman) dynamics of the new Wentzcovitch extended lagrangian
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'bfgs'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
BFGS quasi-newton algorithm <b>(default)</b>
|
||
"ion_dynamics" must be <b>'bfgs'</b> too
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
<b>CASE</b> ( "calculation" == 'vc-md' )
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'none'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> no dynamics
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'pr'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
(Beeman) molecular dynamics of the Parrinello-Rahman extended lagrangian
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'w'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
(Beeman) molecular dynamics of the new Wentzcovitch extended lagrangian
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help press -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>press</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.D0
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Target pressure [KBar] in a variable-cell md or relaxation run.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help wmass -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>wmass</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em>
|
||
0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD;
|
||
0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Fictitious cell mass [amu] for variable-cell simulations
|
||
(both 'vc-md' and 'vc-relax')
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help cell_factor -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>cell_factor</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 2.0 for variable-cell calculations, 1.0 otherwise
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Used in the construction of the pseudopotential tables.
|
||
It should exceed the maximum linear contraction of the
|
||
cell during a simulation.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help press_conv_thr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>press_conv_thr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.5D0 Kbar
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Convergence threshold on the pressure for variable cell
|
||
relaxation ('vc-relax' : note that the other convergence
|
||
thresholds for ionic relaxation apply as well).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help cell_dofree -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>cell_dofree</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Default: </em> 'all'
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote>
|
||
<pre>
|
||
Select which of the cell parameters should be moved:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'all'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> all axis and angles are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'x'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the x component of axis 1 (v1_x) is moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'y'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the y component of axis 2 (v2_y) is moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'z'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the z component of axis 3 (v3_z) is moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'xy'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v1_x and v2_y are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'xz'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v1_x and v3_z are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'yz'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v2_y and v3_z are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'xyz'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only v1_x, v2_y, v3_z are moved
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'shape'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> all axis and angles, keeping the volume fixed
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'volume'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> the volume changes, keeping all angles fixed (i.e. only celldm(1) changes)
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'2Dxy'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only x and y components are allowed to change
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'2Dshape'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> as above, keeping the area in xy plane fixed
|
||
</pre></dd>
|
||
</dl>
|
||
<pre>
|
||
BEWARE: if axis are not orthogonal, some of these options do not
|
||
work (symmetry is broken). If you are not happy with them,
|
||
edit subroutine init_dofree in file Modules/cell_base.f90
|
||
</pre>
|
||
</blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help atomic_species -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>X</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
label of the atom. Acceptable syntax:
|
||
chemical symbol X (1 or 2 characters, case-insensitive)
|
||
or chemical symbol plus a number or a letter, as in
|
||
"Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h;
|
||
max total length cannot exceed 3 characters)
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>Mass_X</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
mass of the atomic species [amu: mass of C = 12]
|
||
Used only when performing Molecular Dynamics run
|
||
or structural optimization runs using Damped MD.
|
||
Not actually used in all other cases (but stored
|
||
in data files, so phonon calculations will use
|
||
these values unless other values are provided)
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>PseudoPot_X</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
File containing PP for this species.
|
||
|
||
The pseudopotential file is assumed to be in the new UPF format.
|
||
If it doesn't work, the pseudopotential format is determined by
|
||
the file name:
|
||
|
||
*.vdb or *.van Vanderbilt US pseudopotential code
|
||
*.RRKJ3 Andrea Dal Corso's code (old format)
|
||
none of the above old PWscf norm-conserving format
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help ATOMIC_POSITIONS_flags -helpfmt helpdoc -helptext {
|
||
<h2>Description of ATOMIC_POSITIONS card's flags</h2><pre></pre>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help atomic_coordinates -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>X</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> label of the atom as specified in "ATOMIC_SPECIES"
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variables: </em><big><b>x, y, z</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
atomic positions
|
||
|
||
NOTE: each atomic coordinate can also be specified as a simple algebraic expression.
|
||
To be interpreted correctly expression must NOT contain any blank
|
||
space and must NOT start with a "+" sign. The available expressions are:
|
||
|
||
+ (plus), - (minus), / (division), * (multiplication), ^ (power)
|
||
|
||
All numerical constants included are considered as double-precision numbers;
|
||
i.e. 1/2 is 0.5, not zero. Other functions, such as sin, sqrt or exp are
|
||
not available, although sqrt can be replaced with ^(1/2).
|
||
|
||
Example:
|
||
C 1/3 1/2*3^(-1/2) 0
|
||
|
||
is equivalent to
|
||
|
||
C 0.333333 0.288675 0.000000
|
||
|
||
Please note that this feature is NOT supported by XCrysDen (which will
|
||
display a wrong structure, or nothing at all).
|
||
|
||
When atomic positions are of type crystal_sg coordinates can be given
|
||
in the following four forms (Wyckoff positions):
|
||
C 1a
|
||
C 8g x
|
||
C 24m x y
|
||
C 48n x y z
|
||
The first form must be used when the Wyckoff letter determines uniquely
|
||
all three coordinates, forms 2,3,4 when the Wyckoff letter and 1,2,3
|
||
coordinates respectively are needed.
|
||
|
||
The forms:
|
||
C 8g x x x
|
||
C 24m x x y
|
||
are not allowed, but
|
||
C x x x
|
||
C x x y
|
||
C x y z
|
||
are correct.
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variables: </em><big><b>if_pos(1), if_pos(2), if_pos(3)</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 1
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
component i of the force for this atom is multiplied by if_pos(i),
|
||
which must be either 0 or 1. Used to keep selected atoms and/or
|
||
selected components fixed in MD dynamics or
|
||
structural optimization run.
|
||
|
||
With crystal_sg atomic coordinates the constraints are copied in all equivalent
|
||
atoms.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help K_POINTS_flags -helpfmt helpdoc -helptext {
|
||
<h2>Description of K_POINTS card's flags</h2><pre></pre>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nks -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nks</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Number of supplied special k-points.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help kpoints -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>xk_x, xk_y, xk_z, wk</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Special k-points (xk_x/y/z) in the irreducible Brillouin Zone
|
||
(IBZ) of the lattice (with all symmetries) and weights (wk)
|
||
See the literature for lists of special points and
|
||
the corresponding weights.
|
||
|
||
If the symmetry is lower than the full symmetry
|
||
of the lattice, additional points with appropriate
|
||
weights are generated. Notice that such procedure
|
||
assumes that ONLY k-points in the IBZ are provided in input
|
||
|
||
In a non-scf calculation, weights do not affect the results.
|
||
If you just need eigenvalues and eigenvectors (for instance,
|
||
for a band-structure plot), weights can be set to any value
|
||
(for instance all equal to 1).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {nk1 nk2 nk3} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>nk1, nk2, nk3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
These parameters specify the k-point grid
|
||
(nk1 x nk2 x nk3) as in Monkhorst-Pack grids.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
grouphelp {sk1 sk2 sk3} -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>sk1, sk2, sk3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
The grid offsets; sk1, sk2, sk3 must be
|
||
0 ( no offset ) or 1 ( grid displaced by
|
||
half a grid step in the corresponding direction ).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help CELL_PARAMETERS_flags -helpfmt helpdoc -helptext {
|
||
<h2>Description of CELL_PARAMETERS card's flags</h2><pre>
|
||
Unit for lattice vectors; options are:
|
||
|
||
'bohr' / 'angstrom':
|
||
lattice vectors in bohr-radii / angstrom.
|
||
In this case the lattice parameter alat = sqrt(v1*v1).
|
||
|
||
'alat' / nothing specified:
|
||
lattice vectors in units of the lattice parameter (either
|
||
celldm(1) or A). Not specifying units is DEPRECATED
|
||
and will not be allowed in the future.
|
||
|
||
If neither unit nor lattice parameter are specified,
|
||
'bohr' is assumed - DEPRECATED, will no longer be allowed
|
||
</pre>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help lattice -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>v1, v2, v3</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Crystal lattice vectors (in cartesian axis):
|
||
v1(1) v1(2) v1(3) ... 1st lattice vector
|
||
v2(1) v2(2) v2(3) ... 2nd lattice vector
|
||
v3(1) v3(2) v3(3) ... 3rd lattice vector
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help nconstr -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>nconstr</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Number of constraints.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help constr_tol -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>constr_tol</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> Tolerance for keeping the constraints satisfied.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help constraints_table -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>constr(1), constr(2), constr(3), constr(4)</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
These variables have different meanings for different constraint types:
|
||
|
||
<b>'type_coord'</b> :
|
||
<i>constr(1)</i> is the first index of the atomic type involved
|
||
<i>constr(2)</i> is the second index of the atomic type involved
|
||
<i>constr(3)</i> is the cut-off radius for estimating the coordination
|
||
<i>constr(4)</i> is a smoothing parameter
|
||
|
||
<b>'atom_coord'</b> :
|
||
<i>constr(1)</i> is the atom index of the atom with constrained coordination
|
||
<i>constr(2)</i> is the index of the atomic type involved in the coordination
|
||
<i>constr(3)</i> is the cut-off radius for estimating the coordination
|
||
<i>constr(4)</i> is a smoothing parameter
|
||
|
||
<b>'distance'</b> :
|
||
atoms indices object of the constraint, as they appear in
|
||
the "ATOMIC_POSITIONS" card
|
||
|
||
<b>'planar_angle',</b> <b>'torsional_angle'</b> :
|
||
atoms indices object of the constraint, as they appear in the
|
||
"ATOMIC_POSITIONS" card (beware the order)
|
||
|
||
<b>'bennett_proj'</b> :
|
||
<i>constr(1)</i> is the index of the atom whose position is constrained.
|
||
<i>constr(2:4)</i> are the three coordinates of the vector that specifies
|
||
the constraint direction.
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>constr_target</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Target for the constrain ( angles are specified in degrees ).
|
||
This variable is optional.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help occupations_table -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>f_inp1</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Occupations of individual states (MAX 10 PER ROW).
|
||
For spin-polarized calculations, these are majority spin states.
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variable: </em><big><b>f_inp2</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Occupations of minority spin states (MAX 10 PER ROW)
|
||
To be specified only for spin-polarized calculations.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help atomic_forces -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>X</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre> label of the atom as specified in "ATOMIC_SPECIES"
|
||
</pre></blockquote>
|
||
</ul><ul>
|
||
<li> <em>Variables: </em><big><b>fx, fy, fz</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
external force on atom X (cartesian components, Ry/a.u. units)
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|