Commit ae635622 authored by giannozz's avatar giannozz

Added compiled documentation files in *.pdf. *txt, *html format.

Since github and gitlab just distribute a snapshot of the git repository,
these files must be in the repository as well. NOTA BENE:
All changes MUST GO TO *.tex or *.def FILES, NOT to these files!
Also note that the "make doc" machinery produces also *.xml files and
latex2html converted html versions of latex files. I don't think they belong
to the repository (latex files should maybe be replaced by md files)
parent 886b33ed
......@@ -9,7 +9,6 @@
*.swp
*.UPF
*.log
*.pdf
*.dvi
*.toc
*.aux
......
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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>cppp.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:
cppp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</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="#idm4">&amp;INPUTPP</a></p>
<blockquote>
<a href="#idm5">prefix</a> | <a href="#idm8">fileout</a> | <a href="#idm11">output</a> | <a href="#idm14">outdir</a> | <a href="#idm17">lcharge</a> | <a href="#idm20">lforces</a> | <a href="#idm23">ldynamics</a> | <a href="#idm26">lpdb</a> | <a href="#idm29">lrotation</a> | <a href="#idm33">ns1</a> | <a href="#idm34">ns2</a> | <a href="#idm35">ns3</a> | <a href="#idm39">np1</a> | <a href="#idm40">np2</a> | <a href="#idm41">np3</a> | <a href="#idm44">nframes</a> | <a href="#idm47">ndr</a> | <a href="#idm50">atomic_number</a> | <a href="#idm53">charge_density</a> | <a href="#idm56">state</a> | <a href="#idm59">lbinary</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
=============================================================================
CP Post-Processing code (cppp.x)
=============================================================================
The cppp.x code is an utility that can be used to extract data from the CP
restart and CP trajectory files.
INPUT:
=====
the program read the input parameters from the standard input or from
any other file specified through the usual "-input" command line flag.
The input parameters, in the input file, should be specified in the inputpp
namelist follow:
&amp;INPUTPP
...
cppp_input_parameter
...
/
</pre></blockquote>
</blockquote>
<a name="idm4"></a><a name="INPUTPP"></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">&amp;</span>INPUTPP</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="idm5"></a><a name="prefix"></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; ">prefix</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; "> 'cp'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
basename prepended to cp.x output filenames: cp.evp, cp.pos ....
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm8"></a><a name="fileout"></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; ">fileout</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; "> 'out'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
basename of the cppp.x output files
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm11"></a><a name="output"></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; ">output</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; "> 'xsf'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
a string describing the output format to be performed,
allowed values: 'xsf', 'grd', 'xyz'
xsf xcrysden format
grd GRD gaussian 3D grid format
xyz XMOL format
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm14"></a><a name="outdir"></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; ">outdir</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; "> './'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the CP trajectory files (.evp .pos .cel ...)
and restart files ( .save ) to be processed
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm17"></a><a name="lcharge"></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; ">lcharge</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;">
This logical flag control the processing of charge density.
.TRUE. generate output file containing charge density.
The file format is controlled by the "output" parameter
.FALSE. do not generate charge density file
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm20"></a><a name="lforces"></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; ">lforces</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;">
This logical flag control the processing of forces.
.TRUE. extract forces from trajectory files and write
them to xcrysden file
.FALSE. do not proces forces
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm23"></a><a name="ldynamics"></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; ">ldynamics</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;">
This logical flag control the processing of atoms trajectory.
.TRUE. process CP trajectory files and generate a trajectory
file for xcrysden (.axsf)
.FALSE. do not process trajectory
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm26"></a><a name="lpdb"></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; ">lpdb</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;">
This logical flag control the generation of a pdb file.
.TRUE. generate a pdb file containing positions and cell
of the simulated system
.FALSE. do not generate pdb file
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm29"></a><a name="lrotation"></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; ">lrotation</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;">
This logical flag control the rotation of the cell
.TRUE. rotate the system cell in space in order to have
the a lattice parameter laying on the x axis,
the b lattice parameter laying on the xy plane
.FALSE. do not rotate cell
</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="idm33"></a><a name="ns1"></a>ns1, <a name="idm34"></a><a name="ns2"></a>ns2, <a name="idm35"></a><a name="ns3"></a>ns3</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;">
Dimensions of the charge density 3D grid.
If ns1, ns2, ns3 are 0 or not specified, the dimensions
of the grid in the CP run are assumed; otherwise chargedensity
is re-sampled on the GRID specified with ns1,ns2,ns3
</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="idm39"></a><a name="np1"></a>np1, <a name="idm40"></a><a name="np2"></a>np2, <a name="idm41"></a><a name="np3"></a>np3</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 replicas of atomic positions along cell parameters.
If ns1, ns2, ns3 are 1 or not specified, cppp.x do not
replicate atomi positions in space.
If ns1 ns2 ns3 are &gt; 1 cppp.x replicate the positions along
a ns1 times, along b ns2 times and along c ns3 times.
the atomic positions used in the simunation.
</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="nframes"></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; ">nframes</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 MD step to be read to build the trajectory
</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="ndr"></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; ">ndr</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; "> 51
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
CP restart file number to post process
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm50"></a><a name="atomic_number"></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; ">atomic_number(i), i=1,ntyp</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;">
Specify the atomic number of the species in CP trajectory and
restart file.
atomic_number(1) specify the atomic number of the first specie
atomic_number(2) specify the atomic number of the second specie
....
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm53"></a><a name="charge_density"></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; ">charge_density</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; "> 'full'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
specify the component of the charge density to plot,
allowed values:
'full' print the full electronic charge
'spin' print the spin polarization (for LSD calculations)
</pre></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="state"></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; ">state</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; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
specify the Kohn-Sham state to plot, example: 'KS_1'
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm59"></a><a name="lbinary"></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; ">lbinary</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; "> .TRUE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
specify the file format of the wave function files
to be read and plotted
</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>
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Fri Jun 22 17:11:00 CEST 2018.
</small>
</body>
</html>
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: cppp.x / CP / Quantum Espresso (version: svn)
------------------------------------------------------------------------
=============================================================================
CP Post-Processing code (cppp.x)
=============================================================================
The cppp.x code is an utility that can be used to extract data from the CP
restart and CP trajectory files.
INPUT:
=====
the program read the input parameters from the standard input or from
any other file specified through the usual "-input" command line flag.
The input parameters, in the input file, should be specified in the inputpp
namelist follow:
&INPUTPP
...
cppp_input_parameter
...
/
========================================================================
NAMELIST: &INPUTPP
+--------------------------------------------------------------------
Variable: prefix
Type: CHARACTER
Default: 'cp'
Description: basename prepended to cp.x output filenames: cp.evp, cp.pos ....
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: fileout
Type: CHARACTER
Default: 'out'
Description: basename of the cppp.x output files
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: output
Type: CHARACTER
Default: 'xsf'
Description: a string describing the output format to be performed,
allowed values: 'xsf', 'grd', 'xyz'
xsf xcrysden format
grd GRD gaussian 3D grid format
xyz XMOL format
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: outdir
Type: CHARACTER
Default: './'
Description: directory containing the CP trajectory files (.evp .pos .cel ...)
and restart files ( .save ) to be processed
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lcharge
Type: LOGICAL
Default: .false.
Description: This logical flag control the processing of charge density.
.TRUE. generate output file containing charge density.
The file format is controlled by the "output" parameter
.FALSE. do not generate charge density file
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lforces
Type: LOGICAL
Default: .false.
Description: This logical flag control the processing of forces.
.TRUE. extract forces from trajectory files and write
them to xcrysden file
.FALSE. do not proces forces
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: ldynamics
Type: LOGICAL
Default: .false.
Description: This logical flag control the processing of atoms trajectory.
.TRUE. process CP trajectory files and generate a trajectory
file for xcrysden (.axsf)
.FALSE. do not process trajectory
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lpdb
Type: LOGICAL
Default: .false.
Description: This logical flag control the generation of a pdb file.
.TRUE. generate a pdb file containing positions and cell
of the simulated system
.FALSE. do not generate pdb file
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lrotation
Type: LOGICAL
Default: .false.
Description: This logical flag control the rotation of the cell
.TRUE. rotate the system cell in space in order to have
the a lattice parameter laying on the x axis,
the b lattice parameter laying on the xy plane
.FALSE. do not rotate cell
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: ns1, ns2, ns3
Type: INTEGER
Default: 0
Description: Dimensions of the charge density 3D grid.
If ns1, ns2, ns3 are 0 or not specified, the dimensions
of the grid in the CP run are assumed; otherwise chargedensity
is re-sampled on the GRID specified with ns1,ns2,ns3
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variables: np1, np2, np3
Type: INTEGER
Default: 1
Description: Number of replicas of atomic positions along cell parameters.
If ns1, ns2, ns3 are 1 or not specified, cppp.x do not
replicate atomi positions in space.
If ns1 ns2 ns3 are > 1 cppp.x replicate the positions along
a ns1 times, along b ns2 times and along c ns3 times.
the atomic positions used in the simunation.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: nframes
Type: INTEGER
Default: 1
Description: number of MD step to be read to build the trajectory
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: ndr
Type: INTEGER
Default: 51
Description: CP restart file number to post process
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: atomic_number(i), i=1,ntyp
Type: INTEGER
Default: 1
Description: Specify the atomic number of the species in CP trajectory and
restart file.
atomic_number(1) specify the atomic number of the first specie
atomic_number(2) specify the atomic number of the second specie
....
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: charge_density
Type: CHARACTER
Default: 'full'
Description: specify the component of the charge density to plot,
allowed values:
'full' print the full electronic charge
'spin' print the spin polarization (for LSD calculations)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: state
Type: CHARACTER
Default: ' '
Description: specify the Kohn-Sham state to plot, example: 'KS_1'
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: lbinary
Type: LOGICAL
Default: .TRUE.
Description: specify the file format of the wave function files
to be read and plotted
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
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<title>neb.x: input description</title>
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<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: svn)</span>
</h2>
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<h3>TABLE OF CONTENTS</h3>
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