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|
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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font-size:14px;
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}
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}
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color: #782167;
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</style>
<title>ph.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:
ph.x / PWscf / 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="#idm15">Line-of-input:</a> <a href="#idm16">title_line</a></p>
<p><a href="#idm18">&INPUTPH</a></p>
<blockquote>
<a href="#idm19">amass</a> | <a href="#idm22">outdir</a> | <a href="#idm27">prefix</a> | <a href="#idm30">niter_ph</a> | <a href="#idm33">tr2_ph</a> | <a href="#idm36">alpha_mix(niter)</a> | <a href="#idm39">nmix_ph</a> | <a href="#idm42">verbosity</a> | <a href="#idm48">reduce_io</a> | <a href="#idm51">max_seconds</a> | <a href="#idm54">fildyn</a> | <a href="#idm57">fildrho</a> | <a href="#idm64">fildvscf</a> | <a href="#idm67">epsil</a> | <a href="#idm74">lrpa</a> | <a href="#idm77">lnoloc</a> | <a href="#idm80">trans</a> | <a href="#idm85">lraman</a> | <a href="#idm91">eth_rps</a> | <a href="#idm94">eth_ns</a> | <a href="#idm97">dek</a> | <a href="#idm100">recover</a> | <a href="#idm103">low_directory_check</a> | <a href="#idm106">only_init</a> | <a href="#idm109">qplot</a> | <a href="#idm112">q2d</a> | <a href="#idm115">q_in_band_form</a> | <a href="#idm118">electron_phonon</a> | <a href="#idm137">el_ph_nsigma</a> | <a href="#idm140">el_ph_sigma</a> | <a href="#idm146">ahc_dir</a> | <a href="#idm149">ahc_nbnd</a> | <a href="#idm152">ahc_nbndskip</a> | <a href="#idm160">skip_upperfan</a> | <a href="#idm163">lshift_q</a> | <a href="#idm166">zeu</a> | <a href="#idm172">zue</a> | <a href="#idm177">elop</a> | <a href="#idm180">fpol</a> | <a href="#idm184">ldisp</a> | <a href="#idm190">nogg</a> | <a href="#idm193">asr</a> | <a href="#idm196">ldiag</a> | <a href="#idm201">lqdir</a> | <a href="#idm206">search_sym</a> | <a href="#idm210">nq1</a> | <a href="#idm211">nq2</a> | <a href="#idm212">nq3</a> | <a href="#idm217">nk1</a> | <a href="#idm218">nk2</a> | <a href="#idm219">nk3</a> | <a href="#idm220">k1</a> | <a href="#idm221">k2</a> | <a href="#idm222">k3</a> | <a href="#idm225">diagonalization</a> | <a href="#idm231">read_dns_bare</a> | <a href="#idm234">ldvscf_interpolate</a> | <a href="#idm240">wpot_dir</a> | <a href="#idm243">do_long_range</a> | <a href="#idm246">do_charge_neutral</a> | <a href="#idm252">start_irr</a> | <a href="#idm262">last_irr</a> | <a href="#idm272">nat_todo</a> | <a href="#idm277">modenum</a> | <a href="#idm282">start_q</a> | <a href="#idm293">last_q</a> | <a href="#idm305">dvscf_star</a> | <a href="#idm313">drho_star</a>
</blockquote>
<p><a href="#idm325">Line-of-input:</a> <a href="#idm326"> xq(1) xq(2) xq(3)
</a></p>
<p><a href="#idm334">qPointsSpecs</a></p>
<blockquote>
<a href="#idm337">nqs</a> | <a href="#idm345">xq1</a> | <a href="#idm346">xq2</a> | <a href="#idm347">xq3</a> | <a href="#idm348">nq</a>
</blockquote>
<p><a href="#idm352">Line-of-input:</a> <a href="#idm353"> atom(1) atom(2) ... atom(nat_todo)
</a></p>
<p><a href="#idm357"> ADDITIONAL INFORMATION </a></p>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Input data format:</b> { } = optional, [ ] = it depends, # = comment
<b>Structure of the input data:</b>
===============================================================================
title_line
<b>&INPUTPH</b>
...
<b>/</b>
[ xq(1) xq(2) xq(3) ] <i># if <a href="#ldisp">ldisp</a> != .true. and <a href="#qplot">qplot</a> != .true.</i>
[ nqs <i># if <a href="#qplot">qplot</a> == .true. </i>
xq(1,i) xq(2,i) xq(3,1) nq(1)
...
xq(1,nqs) xq(2,nqs) xq(3,nqs) nq(nqs) ]
[ atom(1) atom(2) ... atom(nat_todo) ] <i># if <a href="#nat_todo">nat_todo</a> was specified</i>
</pre></blockquote>
</blockquote>
<a name="idm15"></a><table border="0" width="100%" style="margin-bottom: 20; ">
<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
Line of input
</h3></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>
<h3>Syntax:</h3>
<blockquote>
<i><a href="#idm16">title_line</a></i> </blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm16"></a><a name="title_line"></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; ">title_line</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Title of the job, i.e., a line that is reprinted on output.
</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>
<a name="idm18"></a><a name="INPUTPH"></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>INPUTPH</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="idm19"></a><a name="amass"></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; ">amass(i), i=1,ntyp</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; "> 0.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Atomic mass [amu] of each atomic type.
If not specified, masses are read from data file.
</pre></blockquote></td></tr>
</table>
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<a name="idm22"></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; ">
value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
<br> current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Directory containing input, output, and scratch files;
must be the same as specified in the calculation of
the unperturbed system.
</pre></blockquote></td></tr>
</table>
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<a name="idm27"></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; "> 'pwscf'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Prepended to input/output filenames; must be the same
used in the calculation of unperturbed system.
</pre></blockquote></td></tr>
</table>
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<a name="idm30"></a><a name="niter_ph"></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; ">niter_ph</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; "> maxter=100
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Maximum number of iterations in a scf step. If you want
more than 100, edit variable "maxter" in PH/phcom.f90
</pre></blockquote></td></tr>
</table>
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<a name="idm33"></a><a name="tr2_ph"></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; ">tr2_ph</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; "> 1e-12
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Threshold for self-consistency.
</pre></blockquote></td></tr>
</table>
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<a name="idm36"></a><a name="alpha_mix"></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; ">alpha_mix(niter)</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; "> alpha_mix(1)=0.7
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Mixing factor (for each iteration) for updating
the scf potential:
vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
</pre></blockquote></td></tr>
</table>
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<a name="idm39"></a><a name="nmix_ph"></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; ">nmix_ph</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; "> 4
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Number of iterations used in potential mixing.
</pre></blockquote></td></tr>
</table>
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<a name="idm42"></a><a name="verbosity"></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; ">verbosity</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; "> 'default'
</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">'debug'</span>, <span class="flag">'high'</span>, <span class="flag">'medium'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> verbose output
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'low'</span>, <span class="flag">'default'</span>, <span class="flag">'minimal'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> short output
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm48"></a><a name="reduce_io"></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; ">reduce_io</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;"> Reduce I/O to the strict minimum.
</pre></blockquote></td></tr>
</table>
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<a name="idm51"></a><a name="max_seconds"></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; ">max_seconds</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.d7
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Maximum allowed run time before the job stops smoothly.
</pre></blockquote></td></tr>
</table>
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<a name="idm54"></a><a name="fildyn"></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; ">fildyn</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; "> 'matdyn'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> File where the dynamical matrix is written.
</pre></blockquote></td></tr>
</table>
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<a name="idm57"></a><a name="fildrho"></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; ">fildrho</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;">
File where the charge density responses are written. Note that the file
will actually be saved as <b>${outdir}/_ph0/${prefix}.${fildrho}1</b>
where <b>${outdir},</b> <b>${prefix}</b> and <b>${fildrho}</b> are the values of the
corresponding input variables
</pre></blockquote></td></tr>
</table>
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<a name="idm64"></a><a name="fildvscf"></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; ">fildvscf</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;">
File where the the potential variation is written
(for later use in electron-phonon calculation, see also fildrho).
</pre></blockquote></td></tr>
</table>
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<a name="idm67"></a><a name="epsil"></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; ">epsil</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. in a q=0 calculation for a non metal the
macroscopic dielectric constant of the system is
computed. Do not set <a href="#epsil">epsil</a> to .true. if you have a
metallic system or q/=0: the code will complain and stop.
Note: the input value of <a href="#epsil">epsil</a> will be ignored if <a href="#ldisp">ldisp</a>=.true.
(the code will automatically set <a href="#epsil">epsil</a> to .false. for metals,
to .true. for insulators: see routine PHonon/PH/prepare_q.f90).
</pre></blockquote></td></tr>
</table>
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<a name="idm74"></a><a name="lrpa"></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; ">lrpa</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 dielectric constant is calculated at the
RPA level with DV_xc=0.
</pre></blockquote></td></tr>
</table>
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<a name="idm77"></a><a name="lnoloc"></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; ">lnoloc</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 dielectric constant is calculated without
local fields, i.e. by setting DV_H=0 and DV_xc=0.
</pre></blockquote></td></tr>
</table>
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<a name="idm80"></a><a name="trans"></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; ">trans</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;">
If .true. the phonons are computed.
If <a href="#trans">trans</a> .and. <a href="#epsil">epsil</a> are .true. effective charges are
calculated.
</pre></blockquote></td></tr>
</table>
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<a name="idm85"></a><a name="lraman"></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; ">lraman</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. calculate non-resonant Raman coefficients
using second-order response as in:
M. Lazzeri and F. Mauri, <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.90.036401">PRL 90, 036401 (2003)</a>.
</pre></blockquote></td></tr>
</table>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Optional variables for Raman:
</b></p>
<a name="idm91"></a><a name="eth_rps"></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; ">eth_rps</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; "> 1.0d-9
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Threshold for calculation of Pc R |psi>.
</pre></blockquote></td></tr>
</table>
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<a name="idm94"></a><a name="eth_ns"></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; ">eth_ns</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; "> 1.0e-12
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Threshold for non-scf wavefunction calculation.
</pre></blockquote></td></tr>
</table>
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<a name="idm97"></a><a name="dek"></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; ">dek</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; "> 1.0e-3
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Delta_xk used for wavefunction derivation wrt k.
</pre></blockquote></td></tr>
</table>
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</td></tr></table>
<a name="idm100"></a><a name="recover"></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; ">recover</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. restart from an interrupted run.
</pre></blockquote></td></tr>
</table>
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<a name="idm103"></a><a name="low_directory_check"></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; ">low_directory_check</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. search in the phsave directory only the
quantities requested in input.
</pre></blockquote></td></tr>
</table>
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<a name="idm106"></a><a name="only_init"></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; ">only_init</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. only the bands and other initialization quantities are calculated.
(used for GRID parallelization)
</pre></blockquote></td></tr>
</table>
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<a name="idm109"></a><a name="qplot"></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; ">qplot</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. a list of q points is read from input.
</pre></blockquote></td></tr>
</table>
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<a name="idm112"></a><a name="q2d"></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; ">q2d</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. three q points and relative weights are
read from input. The three q points define the rectangle
q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where
0< l,m < 1. The weights are integer and those of points two
and three are the number of points in the two directions.
</pre></blockquote></td></tr>
</table>
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<a name="idm115"></a><a name="q_in_band_form"></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; ">q_in_band_form</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 flag is used only when qplot is .true. and q2d is
.false.. When .true. each couple of q points q(:,i+1) and
q(:,i) define the line from q(:,i) to q(:,i+1) and nq
points are generated along that line. nq is the weigth of
q(:,i). When .false. only the list of q points given as
input is calculated. The weights are not used.
</pre></blockquote></td></tr>
</table>
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<a name="idm118"></a><a name="electron_phonon"></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; ">electron_phonon</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;">
Options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'simple'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Electron-phonon lambda coefficients are computed
for a given q and a grid of k-points specified by
the variables nk1, nk2, nk3, k1, k2, k3.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'interpolated'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Electron-phonon is calculated by interpolation
over the Brillouin Zone as in M. Wierzbowska, et
al. <a href="https://arxiv.org/abs/cond-mat/0504077">arXiv:cond-mat/0504077</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'lambda_tetra'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
The electron-phonon coefficient \lambda_{q \nu}
is calculated with the optimized tetrahedron method.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'gamma_tetra'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
The phonon linewidth \gamma_{q \nu} is calculated
from the electron-phonon interactions
using the optimized tetrahedron method.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'epa'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Electron-phonon coupling matrix elements are written
to file prefix.epa.k for further processing by program
epa.x which implements electron-phonon averaged (EPA)
approximation as described in G. Samsonidze & B. Kozinsky,
Adv. Energy Mater. 2018, 1800246 <a href="http://dx.doi.org/10.1002/aenm.201800246">doi:10.1002/aenm.201800246</a>
<a href="https://arxiv.org/abs/1511.08115">arXiv:1511.08115</a>
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'ahc'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Quantities required for the calculation of phonon-induced
electron self-energy are computed and written to the directory
<a href="#ahc_dir">ahc_dir</a>. The output files can be read by postahc.x for
the calculation of electron self-energy.
Available for both metals and insulators.
<a href="#trans">trans</a>=.false. is required.
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
For metals only, requires gaussian smearing (except for 'ahc').
If <a href="#trans">trans</a>=.true., the lambdas are calculated in the same
run, using the same k-point grid for phonons and lambdas.
If <a href="#trans">trans</a>=.false., the lambdas are calculated using
previously saved DeltaVscf in <a href="#fildvscf">fildvscf</a>, previously saved
dynamical matrix, and the present punch file. This allows
the use of a different (larger) k-point grid.
</pre>
</blockquote></td></tr>
</table>
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<a name="idm137"></a><a name="el_ph_nsigma"></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; ">el_ph_nsigma</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; "> 10
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The number of double-delta smearing values used in an
electron-phonon coupling calculation.
</pre></blockquote></td></tr>
</table>
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<a name="idm140"></a><a name="el_ph_sigma"></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; ">el_ph_sigma</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; "> 0.02
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The spacing between double-delta smearing values used in
an electron-phonon coupling calculation.
</pre></blockquote></td></tr>
</table>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Variables for <a href="#electron_phonon">electron_phonon</a> = 'ahc':
</b></p>
<a name="idm146"></a><a name="ahc_dir"></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; ">ahc_dir</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; "> outdir // 'ahc_dir/'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Directory where the output binary files are written.
</pre></blockquote></td></tr>
</table>
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<a name="idm149"></a><a name="ahc_nbnd"></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; ">ahc_nbnd</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>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Number of bands for which the electron self-energy is to be computed.
</pre></blockquote></td></tr>
</table>
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<a name="idm152"></a><a name="ahc_nbndskip"></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; ">ahc_nbndskip</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 bands to exclude when computing the self-energy. Self-energy
is computed for bands with indices from <a href="#ahc_nbndskip">ahc_nbndskip</a>+1 to
<a href="#ahc_nbndskip">ahc_nbndskip</a>+<a href="#ahc_nbnd">ahc_nbnd</a>. <a href="#ahc_nbndskip">ahc_nbndskip</a>+<a href="#ahc_nbnd">ahc_nbnd</a> cannot
exceed nbnd of the preceding SCF or NSCF calculation.
</pre></blockquote></td></tr>
</table>
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<a name="idm160"></a><a name="skip_upperfan"></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; ">skip_upperfan</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., skip calculation of the upper Fan self-energy, which
involves solving the Sternheimer equation.
</pre></blockquote></td></tr>
</table>
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</td></tr></table>
<a name="idm163"></a><a name="lshift_q"></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; ">lshift_q</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;">
Use a wave-vector grid displaced by half a grid step
in each direction - meaningful only when ldisp is .true.
When this option is set, the q2r.x code cannot be used.
</pre></blockquote></td></tr>
</table>
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<a name="idm166"></a><a name="zeu"></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; ">zeu</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; "> zeu=<a href="#epsil">epsil</a>
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .true. in a q=0 calculation for a non metal the
effective charges are computed from the dielectric
response. This is the default algorithm. If <a href="#epsil">epsil</a>=.true.
and <a href="#zeu">zeu</a>=.false. only the dielectric tensor is calculated.
</pre></blockquote></td></tr>
</table>
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<a name="idm172"></a><a name="zue"></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; ">zue</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. in a q=0 calculation for a non metal the
effective charges are computed from the phonon
density responses. This is an alternative algorithm,
different from the default one (if <a href="#trans">trans</a> .and. <a href="#epsil">epsil</a> )
The results should be the same within numerical noise.
</pre></blockquote></td></tr>
</table>
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<a name="idm177"></a><a name="elop"></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; ">elop</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. calculate electro-optic tensor.
</pre></blockquote></td></tr>
</table>
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<a name="idm180"></a><a name="fpol"></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; ">fpol</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. calculate dynamic polarizabilities
Requires <a href="#epsil">epsil</a>=.true. ( experimental stage:
see example09 for calculation of methane ).
</pre></blockquote></td></tr>
</table>
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<a name="idm184"></a><a name="ldisp"></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; ">ldisp</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 run calculates phonons for a grid of
q-points specified by <a href="#nq1">nq1</a>, <a href="#nq2">nq2</a>, <a href="#nq3">nq3</a> - for direct
calculation of the entire phonon dispersion.
</pre></blockquote></td></tr>
</table>
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<a name="idm190"></a><a name="nogg"></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; ">nogg</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. disable the "gamma_gamma" trick used to speed
up calculations at q=0 (phonon wavevector) if the sum over
the Brillouin Zone includes k=0 only. The gamma_gamma
trick exploits symmetry and acoustic sum rule to reduce
the number of linear response calculations to the strict
minimum, as it is done in code phcg.x.
</pre></blockquote></td></tr>
</table>
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<a name="idm193"></a><a name="asr"></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; ">asr</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;">
Apply Acoustic Sum Rule to dynamical matrix, effective charges
Works only in conjunction with "gamma_gamma" tricks (see above)
</pre></blockquote></td></tr>
</table>
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<a name="idm196"></a><a name="ldiag"></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; ">ldiag</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. forces the diagonalization of the dynamical
matrix also when only a part of the dynamical matrix
has been calculated. It is used together with <a href="#start_irr">start_irr</a>
and <a href="#last_irr">last_irr</a>. If all modes corresponding to a
given irreducible representation have been calculated,
the phonon frequencies of that representation are
correct. The others are zero or wrong. Use with care.
</pre></blockquote></td></tr>
</table>
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<a name="idm201"></a><a name="lqdir"></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; ">lqdir</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. ph.x creates inside outdir a separate subdirectory
for each q vector. The flag is set to .true. when <a href="#ldisp">ldisp</a>=.true.
and <a href="#fildvscf">fildvscf</a> /= ' ' or when an electron-phonon
calculation is performed. The induced potential is saved
separately for each q inside the subdirectories.
</pre></blockquote></td></tr>
</table>
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<a name="idm206"></a><a name="search_sym"></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; ">search_sym</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;">
Set it to .false. if you want to disable the mode
symmetry analysis.
</pre></blockquote></td></tr>
</table>
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<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="idm210"></a><a name="nq1"></a>nq1, <a name="idm211"></a><a name="nq2"></a>nq2, <a name="idm212"></a><a name="nq3"></a>nq3</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; "> 0,0,0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Parameters of the Monkhorst-Pack grid (no offset) used
when <a href="#ldisp">ldisp</a>=.true. Same meaning as for nk1, nk2, nk3
in the input of pw.x.
</pre></blockquote></td></tr>
</table>
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<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="idm217"></a><a name="nk1"></a>nk1, <a name="idm218"></a><a name="nk2"></a>nk2, <a name="idm219"></a><a name="nk3"></a>nk3, <a name="idm220"></a><a name="k1"></a>k1, <a name="idm221"></a><a name="k2"></a>k2, <a name="idm222"></a><a name="k3"></a>k3</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; "> 0,0,0,0,0,0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
When these parameters are specified the phonon program
runs a pw non-self consistent calculation with a different
k-point grid thant that used for the charge density.
This occurs even in the Gamma case.
nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid
with offset determined by k1,k2,k3.
</pre></blockquote></td></tr>
</table>
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<a name="idm225"></a><a name="diagonalization"></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; ">diagonalization</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; "> 'david'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Diagonalization method for the non-SCF calculations.
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'david'</span> :</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><span class="flag">'cg'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Conjugate-gradient-like band-by-band diagonalization.
Slower than 'david' but uses less memory and is
(a little bit) more robust.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
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<a name="idm231"></a><a name="read_dns_bare"></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; ">read_dns_bare</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 PH code tries to read three files in the DFPT+U
calculation: dns_orth, dns_bare, d2ns_bare.
dns_orth and dns_bare are the first-order variations of
the occupation matrix, while d2ns_bare is the second-order
variation of the occupation matrix. These matrices are
computed only once during the DFPT+U calculation. However,
their calculation (especially of d2ns_bare) is computationally
expensive, this is why they are written to file and then can be
read (e.g. for restart) in order to save time.
</pre></blockquote></td></tr>
</table>
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<a name="idm234"></a><a name="ldvscf_interpolate"></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; ">ldvscf_interpolate</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., use Fourier interpolation of phonon potential
to compute the induced part of phonon potential at each
q point. Results of a dvscf_q2r.x run is needed.
Requires <a href="#trans">trans</a> = .false..
</pre></blockquote></td></tr>
</table>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Optional variables for dvscf interpolation:
</b></p>
<a name="idm240"></a><a name="wpot_dir"></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; ">wpot_dir</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; "> outdir // 'w_pot/'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Directory where the w_pot binary files are written.
Must be the same with wpot_dir used in dvscf_q2r.x.
The real space potential files are stored in wpot_dir
with names ${prefix}.wpot.irc${irc}//"1".
</pre></blockquote></td></tr>
</table>
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<a name="idm243"></a><a name="do_long_range"></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; ">do_long_range</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., add the long-range part of the potential
to the Fourier interpolated potential as in:
S. Ponce et al, J. Chem. Phys. 143, 102813 (2015).
Reads dielectric matrix and Born effective charges from
the ${wpot_dir}/tensors.dat file, written in dvscf_q2r.x.
Currently, only the dipole (Frohlich) part is implemented.
The quadrupole part is not implemented.
</pre></blockquote></td></tr>
</table>
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<a name="idm246"></a><a name="do_charge_neutral"></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; ">do_charge_neutral</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., impose charge neutrality on the Born effective
charges. Used only if <a href="#do_long_range">do_long_range</a> = .true..
</pre></blockquote></td></tr>
</table>
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</td></tr></table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Specification of irreducible representation
</b></p>
<a name="idm252"></a><a name="start_irr"></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; ">start_irr</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 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="#last_irr">last_irr</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Perform calculations only from <a href="#start_irr">start_irr</a> to <a href="#last_irr">last_irr</a>
irreducible representations.
IMPORTANT:
* <a href="#start_irr">start_irr</a> must be <= 3*nat
* do not specify <a href="#nat_todo">nat_todo</a> together with
<a href="#start_irr">start_irr</a>, <a href="#last_irr">last_irr</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm262"></a><a name="last_irr"></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; ">last_irr</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; "> 3*nat
</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="#start_irr">start_irr</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Perform calculations only from <a href="#start_irr">start_irr</a> to <a href="#last_irr">last_irr</a>
irreducible representations.
IMPORTANT:
* <a href="#start_irr">start_irr</a> must be <= 3*nat
* do not specify <a href="#nat_todo">nat_todo</a> together with
<a href="#start_irr">start_irr</a>, <a href="#last_irr">last_irr</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm272"></a><a name="nat_todo"></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; ">nat_todo</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, i.e. displace all atoms
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Choose the subset of atoms to be used in the linear response
calculation: <a href="#nat_todo">nat_todo</a> atoms, specified in input (see below)
are displaced. Can be used to estimate modes for a molecule
adsorbed over a surface without performing a full fledged
calculation. Use with care, at your own risk, and be aware
that this is an approximation and may not work.
IMPORTANT:
* <a href="#nat_todo">nat_todo</a> <= nat
* if linear-response is calculated for a given atom, it
should also be done for all symmetry-equivalent atoms,
or else you will get incorrect results
</pre></blockquote></td></tr>
</table>
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<a name="idm277"></a><a name="modenum"></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; ">modenum</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;">
For single-mode phonon calculation : modenum is the index of the
irreducible representation (irrep) into which the reducible
representation formed by the 3*nat atomic displacements are
decomposed in order to perform the phonon calculation.
Note that a single-mode calculation will not give you the
frequency of a single phonon mode: in general, the selected
"modenum" is not an eigenvector. What you get on output is
a column of the dynamical matrix.
</pre></blockquote></td></tr>
</table>
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</td></tr></table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> q-point specification
</b></p>
<a name="idm282"></a><a name="start_q"></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; ">start_q</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 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="#last_q">last_q</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Used only when ldisp=.true..
Computes only the q points from <a href="#start_q">start_q</a> to <a href="#last_q">last_q</a>.
IMPORTANT:
* <a href="#start_q">start_q</a> must be <= <a href="#nqs">nqs</a> (number of q points found)
* do not specify <a href="#nat_todo">nat_todo</a> together with
<a href="#start_q">start_q</a>, <a href="#last_q">last_q</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm293"></a><a name="last_q"></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; ">last_q</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; "> number of q points
</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="#start_q">start_q</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Used only when <a href="#ldisp">ldisp</a>=.true..
Computes only the q points from <a href="#start_q">start_q</a> to <a href="#last_q">last_q</a>.
IMPORTANT
* <a href="#last_q">last_q</a> must be <= <a href="#nqs">nqs</a> (number of q points)
* do not specify <a href="#nat_todo">nat_todo</a> together with
<a href="#start_q">start_q</a>, <a href="#last_q">last_q</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm305"></a><a name="dvscf_star"></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; ">dvscf_star</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRUCTURE</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; "> disabled
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
It contains the following components:
<b>dvscf_star%open</b> (logical, default: .false.)
<b>dvscf_star%dir</b> (character, default: outdir//"Rotated_DVSCF" or the
ESPRESSO_FILDVSCF_DIR environment variable)
<b>dvscf_star%ext</b> (character, default: "dvscf") the extension to use
for the name of the output files, see below
<b>dvscf_star%basis</b> (character, default: "cartesian") the basis on which
the rotated dvscf will be saved
<b>dvscf_star%pat</b> (logical, default: false) save an optional file with the
displacement patterns and q vector for each dvscf file
IF dvscf_star%open is .true. use symmetry to compute and store the variation
of the self-consistent potential on every q* in the star of the present q.
The rotated dvscf will then be stored in directory dvscf_star%dir with name
prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates
of the q-point, expressed as fractions in crystalline coordinates
(notice that ph.x reads q-points in cartesian coordinates).
E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4"
The dvscf can be represented on a basis of cartesian 1-atom displacements
(dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point
(dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'.
Each dvscf file comes with a corresponding pattern file with an additional ".pat"
suffix; this file contains information about the basis and the q-point of the dvscf.
Note: rotating dvscf can require a large amount of RAM memory and can be i/o
intensive; in its current implementation all the operations are done
on a single processor.
Note2: this feature is currently untested with image parallelisation.
</pre></blockquote></td></tr>
</table>
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<a name="idm313"></a><a name="drho_star"></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; ">drho_star</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRUCTURE</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; "> disabled
</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="#dvscf_star">dvscf_star</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
It contains the following components:
<b>drho_star%open</b> (logical, default: .false.)
<b>drho_star%dir</b> (character, default: outdir//"Rotated_DRHO" or the
ESPRESSO_FILDRHO_DIR environment variable)
<b>drho_star%ext</b> (character, default: "drho") the extension to use
for the name of the output files, see below
<b>drho_star%basis</b> (character, default: "modes") the basis on which
the rotated drho will be saved
<b>drho_star%pat</b> (logical, default: true) save an optional file with the
displacement patterns and q vector for each drho file
Like <a href="#dvscf_star">dvscf_star</a>, but for the perturbation of the charge density.
Notice that the defaults are different.
</pre></blockquote></td></tr>
</table>
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</td></tr></table>
</td></tr></tbody></table></td></tr>
</table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>ldisp != .true. and qplot != .true.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<a name="idm325"></a><table border="0" width="100%" style="margin-bottom: 20; ">
<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
Line of input
</h3></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>
<h3>Syntax:</h3>
<blockquote>
<i><a href="#idm326"> xq(1) xq(2) xq(3)
</a></i> </blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm326"></a><a name="xq_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; "> xq(1) xq(2) xq(3)
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The phonon wavevector, in units of 2pi/a0
(a0 = lattice parameter).
Not used if <a href="#ldisp">ldisp</a>=.true. or <a href="#qplot">qplot</a>=.true.
</pre></blockquote></td></tr>
</table>
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</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>qplot == .true.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Specification of q points when <a href="#qplot">qplot</a> == .true.
</b></p>
<a name="idm334"></a><a name="qPointsSpecs"></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">qPointsSpecs</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>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i><a href="#idm337">nqs</a></i> <br><a name="idm340"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm345">xq1(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm346">xq2(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm347">xq3(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm348">nq(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm345">xq1(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm346">xq2(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm347">xq3(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm348">nq(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm345">xq1(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm346">xq2(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm347">xq3(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm348">nq(nqs)</a></i> </td>
</tr>
</table>
</div></blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm337"></a><a name="nqs"></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; ">nqs</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;">
Number of q points in the list. Used only if <a href="#qplot">qplot</a>=.true.
</pre></blockquote></td></tr>
</table>
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<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%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="xq1"><a name="idm345">xq1</a></a>, <a name="xq2"><a name="idm346">xq2</a></a>, <a name="xq3"><a name="idm347">xq3</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
q-point coordinates; used only with <a href="#ldisp">ldisp</a>=.true. and qplot=.true.
The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter).
The meaning of these q points and their weights nq depend on the
flags q2d and q_in_band_form. (NB: nq is integer)
</pre></blockquote></td></tr>
</table>
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<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; "><a name="nq"><a name="idm348">nq</a></a></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;">
The weight of the q-point; the meaning of nq depends
on the flags q2d and q_in_band_form.
</pre></blockquote></td></tr>
</table>
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</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
</td></tr></table></blockquote>
</td></tr></table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>nat_todo was specified</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<a name="idm352"></a><table border="0" width="100%" style="margin-bottom: 20; ">
<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
Line of input
</h3></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>
<h3>Syntax:</h3>
<blockquote>
<i><a href="#idm353"> atom(1) atom(2) ... atom(nat_todo)
</a></i> </blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm353"></a><a name="nat_todo_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; "> atom(1) atom(2) ... atom(nat_todo)
</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;">
Contains the list of indices of atoms used in the
calculation if <a href="#nat_todo">nat_todo</a> is specified.
</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></table></blockquote>
</td></tr></table>
<blockquote>
<a name="idm357"><h3> ADDITIONAL INFORMATION </h3></a>
<blockquote><pre>
NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory
a file for each representation of each q point. This file is called
dynmat.#iq.#irr.xml where #iq is the number of the q point and #irr
is the number of the representation. These files contain the
contribution to the dynamical matrix of the irr representation for the
iq point.
If <a href="#recover">recover</a>=.true. ph.x does not recalculate the
representations already saved in the tmp_dir/_ph0/{prefix}.phsave
directory. Moreover ph.x writes on the files patterns.#iq.xml in the
tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it
is using. If <a href="#recover">recover</a>=.true. ph.x does not recalculate the
displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory.
This mechanism allows:
1) To recover part of the ph.x calculation even if the recover file
or files are corrupted. You just remove the _ph0/{prefix}.recover
files from the tmp_dir directory. You can also remove all the _ph0
files and keep only the _ph0/{prefix}.phsave directory.
2) To split a phonon calculation into several jobs for different
machines (or set of nodes). Each machine calculates a subset of
the representations and saves its dynmat.#iq.#irr.xml files on
its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the
dynmat.#iq.#irr.xml files in one directory and run ph.x to
collect all the dynamical matrices and diagonalize them.
NB: To split the q points in different machines, use the input
variables start_q and last_q. To split the irreducible
representations, use the input variables <a href="#start_irr">start_irr</a>, <a href="#last_irr">last_irr</a>. Please
note that different machines will use, in general, different
displacement patterns and it is not possible to recollect partial
dynamical matrices generated with different displacement patterns. A
calculation split into different machines will run as follows: A
preparatory run of ph.x with <a href="#start_irr">start_irr</a>=0, <a href="#last_irr">last_irr</a>=0 produces the sets
of displacement patterns and save them on the patterns.#iq.xml files.
These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories
of the machines where you plan to run ph.x. ph.x is run in different
machines with complementary sets of start_q, last_q, <a href="#start_irr">start_irr</a> and
<a href="#last_irr">last_irr</a> variables. All the files dynmat.#iq.#irr.xml are
collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to
collect also dynmat.#iq.0.xml). A final run of ph.x in this
machine collects all the data contained in the files and diagonalizes
the dynamical matrices. This is done requesting a complete dispersion
calculation without using start_q, last_q, <a href="#start_irr">start_irr</a>, or <a href="#last_irr">last_irr</a>.
See an example in examples/GRID_example.
On parallel machines the q point and the irreps calculations can be split
automatically using the -nimage flag. See the phonon user guide for further
information.
</pre></blockquote>
</blockquote>
</td></tr>
</table>
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