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|
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
<style>
body {
background-color:#ffffff;
font:normal 14px/1.8em arial, helvetica, sans-serif;
width:900px;
text-align:justify;
margin: 30 10 10 30;
}
h1 {
font-size:24px;
}
h2 {
font-size:18px;
}
h3 {
font-size:16px;
}
pre, tt, code {
font-size:14px;
}
.syntax, .syntax table {
font-size:14px;
}
span.namelist {
color: #214478;
}
span.card {
color: #782167;
}
span.flag {
color: #008000;
font-weight: bold;
}
</style>
<title>neb.x: input description</title>
</head>
<body>
<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
neb.x / NEB / Quantum Espresso<span style="font-weight: normal;"> (version: 6.6)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
<blockquote style="margin-bottom: 2em;">
<h3>TABLE OF CONTENTS</h3>
<blockquote>
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm26">BEGIN</a></p>
<blockquote>
<p><a href="#idm27">BEGIN_PATH_INPUT</a></p>
<blockquote>
<p><a href="#idm28">&PATH</a></p>
<blockquote>
<a href="#idm29">string_method</a> | <a href="#idm35">restart_mode</a> | <a href="#idm41">nstep_path</a> | <a href="#idm44">num_of_images</a> | <a href="#idm47">opt_scheme</a> | <a href="#idm56">CI_scheme</a> | <a href="#idm64">first_last_opt</a> | <a href="#idm67">minimum_image</a> | <a href="#idm70">temp_req</a> | <a href="#idm73">ds</a> | <a href="#idm78">k_max</a> | <a href="#idm79">k_min</a> | <a href="#idm82">path_thr</a> | <a href="#idm85">use_masses</a> | <a href="#idm88">use_freezing</a> | <a href="#idm91">lfcpopt</a> | <a href="#idm96">fcp_mu</a> | <a href="#idm104">fcp_tot_charge_first</a> | <a href="#idm110">fcp_tot_charge_last</a>
</blockquote>
<p><a href="#idm116">CLIMBING_IMAGES</a></p>
<blockquote><a href="#idm120"> index1, index2, ... indexN
</a></blockquote>
</blockquote>
<p><a href="#idm123">BEGIN_ENGINE_INPUT</a></p>
<blockquote>
<p><a href="#idm134">BEGIN_POSITIONS</a></p>
<blockquote>
<p><a href="#idm142">FIRST_IMAGE</a></p>
<blockquote><p><a href="#idm143">ATOMIC_POSITIONS</a></p></blockquote>
<p><a href="#idm149">INTERMEDIATE_IMAGE</a></p>
<blockquote><p><a href="#idm150">ATOMIC_POSITIONS</a></p></blockquote>
<p><a href="#idm155">LAST_IMAGE</a></p>
<blockquote><p><a href="#idm156">ATOMIC_POSITIONS</a></p></blockquote>
</blockquote>
</blockquote>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Input data format:</b> { } = optional, [ ] = it depends, | = or
All quantities whose dimensions are not explicitly specified are in
RYDBERG ATOMIC UNITS
<b>BEWARE:</b> TABS, DOS <CR><LF> CHARACTERS ARE POTENTIAL SOURCES OF TROUBLE
<b>neb.x DOES NOT READ FROM STANDARD INPUT !</b>
There are two ways for running a calculation with neb.x:
(1) specifying a file to parse with the <b>./neb.x -inp</b> or <b>./neb.x -input</b>
command line option.
(2) or specifying the number of copies of PWscf inputs with the <b>./neb.x -input_images</b>
<b>For case (1)</b> a file containing special KEYWORDS (aka SUPERCARDS) has to be
written (see below). These KEYWORDS tell the parser which part of the file
contains the neb specifics and which part contains the energy/force engine
input (at the moment only PW). After the parsing, different files are
generated: neb.dat, with the neb specific variables, and a set of pw_*.in
PWscf input files, i.e., one for each input position. All options for a
single SCF calculation apply.
The general structure of the file to be parsed is:
==================================================
<b>BEGIN</b>
<b>BEGIN_PATH_INPUT</b>
... neb specific namelists and cards
<b>END_PATH_INPUT</b>
<b>BEGIN_ENGINE_INPUT</b>
...pw specific namelists and cards
<b>BEGIN_POSITIONS</b>
<b>FIRST_IMAGE</b>
...pw ATOMIC_POSITIONS card
<b>INTERMEDIATE_IMAGE</b>
...pw ATOMIC_POSITIONS card
<b>LAST_IMAGE</b>
...pw ATOMIC_POSITIONS card
<b>END_POSITIONS</b>
... other pw specific cards
<b>END_ENGINE_INPUT</b>
<b>END</b>
<b>For case (2)</b> neb.dat and all pw_1.in, pw_2.in ... should be already present.
Structure of the NEB-only input data (file neb.dat):
====================================================
<b>&PATH</b>
...
<b>/</b>
[ <b>CLIMBING_IMAGES</b>
list of images, separated by a comma ]
</pre></blockquote>
</blockquote>
<a name="idm26"></a><a name="BEGIN"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN</h2></th></tr>
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN<br><i> ... content of the supercard here ...</i><br>END</pre>
<i>and the content is:</i>
</td></tr>
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
<a name="idm27"></a><a name="BEGIN_PATH_INPUT"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN_PATH_INPUT</h2></th></tr>
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN_PATH_INPUT<br><i> ... content of the supercard here ...</i><br>END_PATH_INPUT</pre>
<i>and the content is:</i>
</td></tr>
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
<a name="idm28"></a><a name="PATH"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>PATH</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm29"></a><a name="string_method"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">string_method</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'neb'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
A string describing the task to be performed. Options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'neb'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> nudget-elastic-band
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'smd'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> string-method-dynamics
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm35"></a><a name="restart_mode"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">restart_mode</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'from_scratch'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'from_scratch'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> from scratch
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'restart'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> from previous interrupted run
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm41"></a><a name="nstep_path"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nstep_path</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
1
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
number of ionic + electronic steps
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm44"></a><a name="num_of_images"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">num_of_images</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Number of points used to discretize the path
(it must be larger than 3).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm47"></a><a name="opt_scheme"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">opt_scheme</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'quick-min'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Specify the type of optimization scheme:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'sd'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
steepest descent
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'broyden'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
quasi-Newton Broyden's second method (suggested)
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'broyden2'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
another variant of the quasi-Newton Broyden's
second method to be tested and compared with the
previous one.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'quick-min'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
an optimisation algorithm based on the
projected velocity Verlet scheme
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'langevin'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
finite temperature langevin dynamics of the
string (smd only). It is used to compute the
average path and the free-energy profile.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm56"></a><a name="CI_scheme"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">CI_scheme</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'no-CI'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Specify the type of Climbing Image scheme:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'no-CI'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
climbing image is not used
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'auto'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
original CI scheme. The image highest in energy
does not feel the effect of springs and is
allowed to climb along the path
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'manual'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
images that have to climb are manually selected.
See also <a href="#CLIMBING_IMAGES">CLIMBING_IMAGES</a> card
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm64"></a><a name="first_last_opt"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">first_last_opt</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Also the first and the last configurations are optimized
"on the fly" (these images do not feel the effect of the springs).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm67"></a><a name="minimum_image"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">minimum_image</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Assume a "minimum image criterion" to build the path. If an atom
moves by more than half the length of a crystal axis between one
image and the next in the input (before interpolation),
an appropriate periodic replica of that atom is chosen.
Useful to avoid jumps in the initial reaction path.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm70"></a><a name="temp_req"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">temp_req</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.D0 Kelvin
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Temperature used for the langevin dynamics of the string.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm73"></a><a name="ds"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ds</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.D0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Optimisation step length ( Hartree atomic units ).
If <a href="#opt_scheme">opt_scheme</a>=="broyden", ds is used as a guess for the
diagonal part of the Jacobian matrix.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm78"></a><a name="k_max"></a>k_max, <a name="idm79"></a><a name="k_min"></a>k_min</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.1D0 Hartree atomic units
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Set them to use a Variable Elastic Constants scheme
elastic constants are in the range [ k_min, k_max ]
this is useful to rise the resolution around the saddle point.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm82"></a><a name="path_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">path_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.05D0 eV / Angstrom
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The simulation stops when the error ( the norm of the force
orthogonal to the path in eV/A ) is less than path_thr.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm85"></a><a name="use_masses"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">use_masses</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If. TRUE. the optimisation of the path is performed using
mass-weighted coordinates. Useful together with quick-min
optimization scheme, if some bonds are much stiffer than
others. By assigning a larger (fictitious) mass to atoms
with stiff bonds, one may use a longer time step "ds"
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm88"></a><a name="use_freezing"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">use_freezing</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If. TRUE. the images are optimised according to their error:
only those images with an error larger than half of the largest
are optimised. The other images are kept frozen.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm91"></a><a name="lfcpopt"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lfcpopt</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#fcp_mu">fcp_mu</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .TRUE. perform a constant bias potential (constant-mu)
calculation with ESM method (assume_isolated = 'esm' and
esm_bc = 'bc2' or 'bc3' must be set in SYSTEM namelist).
<a href="#fcp_mu">fcp_mu</a> gives the target Fermi energy.
See the header of PW/src/fcp.f90 for documentation
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm96"></a><a name="fcp_mu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fcp_mu</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.d0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#lfcpopt">lfcpopt</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If <a href="#lfcpopt">lfcpopt</a> == .TRUE., gives the target Fermi energy [Ry].
One can specify the total charge of the system for the first
and last image by giving <a href="#fcp_tot_charge_first">fcp_tot_charge_first</a> and <a href="#fcp_tot_charge_last">fcp_tot_charge_last</a>
so that the Fermi energy of these systems will be the target value,
otherwise <a href="#first_last_opt">first_last_opt</a> should be .TRUE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm104"></a><a name="fcp_tot_charge_first"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fcp_tot_charge_first</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.d0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#lfcpopt">lfcpopt</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Total charge of the system ('tot_charge') for the first image.
Initial 'tot_charge' for intermediate images will be given by
linear interpolation of <a href="#fcp_tot_charge_first">fcp_tot_charge_first</a> and <a href="#fcp_tot_charge_last">fcp_tot_charge_last</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm110"></a><a name="fcp_tot_charge_last"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fcp_tot_charge_last</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.d0
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#lfcpopt">lfcpopt</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Total charge of the system ('tot_charge') for the last image.
Initial 'tot_charge' for intermediate images will be given by
linear interpolation of <a href="#fcp_tot_charge_first">fcp_tot_charge_first</a> and <a href="#fcp_tot_charge_last">fcp_tot_charge_last</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm116"></a><a name="CLIMBING_IMAGES"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">CLIMBING_IMAGES</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<p><b>
Optional card, needed only if <a href="#CI_scheme">CI_scheme</a> == 'manual', ignored otherwise !
</b></p>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">CLIMBING_IMAGES </b><br><div class="syntax">
<i><a href="#idm120"> index1, index2, ... indexN
</a></i> </div>
</blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm120"></a><a name="climbing_images_list"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "> index1, index2, ... indexN
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
index1, index2, ..., indexN are indices of the images to which the
Climbing-Image procedure apply. If more than one image is specified
they must be separated by a comma.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
</td></tr>
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END_PATH_INPUT</h2></th></tr>
</table>
<a name="idm123"></a><a name="BEGIN_ENGINE_INPUT"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN_ENGINE_INPUT</h2></th></tr>
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN_ENGINE_INPUT<br><i> ... content of the supercard here ...</i><br>END_ENGINE_INPUT</pre>
<i>and the content is:</i>
</td></tr>
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
<p><pre>
Here comes the pw.x specific namelists and cards (see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt)
with the exception of <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> cards, which are specified separately within the
<a href="#BEGIN_POSITIONS">BEGIN_POSITIONS</a>/END_POSITIONS supercard as described below.
So the input that follows here is of the following structure:
<b>&CONTROL</b>
...
<b>/</b>
<b>&SYSTEM</b>
...
<b>/</b>
<b>&ELECTRONS</b>
...
<b>/</b>
...
</pre></p>
<a name="idm134"></a><a name="BEGIN_POSITIONS"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">BEGIN_POSITIONS</h2></th></tr>
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
<i>Syntax of this supercard is the following:</i><br><pre>BEGIN_POSITIONS<br><i> ... content of the supercard here ...</i><br>END_POSITIONS</pre>
<i>and the content is:</i>
</td></tr>
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
<p><pre>
NB:
Atomic positions for all the images are specified within the <a href="#BEGIN_POSITIONS">BEGIN_POSITIONS</a> / END_POSITIONS
supercard, where each instance of <a href="#ATOMIC_POSITIONS">ATOMIC_POSITIONS</a> card is prefixed either by <a href="#FIRST_IMAGE">FIRST_IMAGE</a>,
<a href="#INTERMEDIATE_IMAGE">INTERMEDIATE_IMAGE</a>, or <a href="#LAST_IMAGE">LAST_IMAGE</a> keywords.
Note that intermediate images are optional, i.e., there can be none or any number of
<a href="#INTERMEDIATE_IMAGE">INTERMEDIATE_IMAGE</a> images.
</pre></p>
<a name="idm142"></a><a name="FIRST_IMAGE"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">FIRST_IMAGE</h2></th></tr>
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
<i>Syntax of this supercard is the following:</i><br><pre>FIRST_IMAGE<br><i> ... content of the supercard here ...</i><br></pre>
<i>and the content is:</i>
</td></tr>
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
<a name="idm143"></a><a name="ATOMIC_POSITIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</span> } </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody><tr><td><p><pre>
For the description of ATOMIC_POSITIONS card see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt
</pre></p></td></tr></tbody></table></td></tr>
</table>
</td></tr>
</table>
<a name="idm149"></a><a name="INTERMEDIATE_IMAGE"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">INTERMEDIATE_IMAGE</h2></th></tr>
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
<i>Syntax of this supercard is the following:</i><br><pre>INTERMEDIATE_IMAGE<br><i> ... content of the supercard here ...</i><br></pre>
<i>and the content is:</i>
</td></tr>
<tr><td style="padding: 10 10 10 15; background: #ffffff; text-align: left;"><i>( <b>Remark:</b> There can be any number (including zero) of INTERMEDIATE_IMAGE supercards. )</i></td></tr>
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
<a name="idm150"></a><a name="ATOMIC_POSITIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</span> } </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody><tr><td><p><pre>
For the description of ATOMIC_POSITIONS card see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt
</pre></p></td></tr></tbody></table></td></tr>
</table>
</td></tr>
</table>
<a name="idm155"></a><a name="LAST_IMAGE"></a><table style="table-layout: auto; width: 100%; border: 3px solid #1b587b; border-collapse: collapse; margin: 10 5 20 5; padding-right: 5px;">
<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">LAST_IMAGE</h2></th></tr>
<tr><td bgcolor="#eeeeee" style="padding: 5 10 5 15;">
<i>Syntax of this supercard is the following:</i><br><pre>LAST_IMAGE<br><i> ... content of the supercard here ...</i><br></pre>
<i>and the content is:</i>
</td></tr>
<tr><td style="text-align: left; background: #ffffff; padding: 5 5 5 30; ">
<a name="idm156"></a><a name="ATOMIC_POSITIONS"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
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Card: <span class="card">ATOMIC_POSITIONS</span> { <span class="flag">alat</span> | <span class="flag">bohr</span> | <span class="flag">angstrom</span> | <span class="flag">crystal</span> | <span class="flag">crystal_sg</span> } </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody><tr><td><p><pre>
For the description of ATOMIC_POSITIONS card see file: <a href="INPUT_PW.html">INPUT_PW.html</a> or INPUT_PW.txt
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<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END_POSITIONS</h2></th></tr>
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Here can follow other <b>pw</b> specific <b>cards</b> ...
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<tr><th bgcolor="#c8c4b7"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">END</h2></th></tr>
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<small>
This file has been created by helpdoc utility on Wed Dec 02 08:04:42 CET 2020.
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