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<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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<title>bands.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:
bands.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm12">&amp;BANDS</a></p>
<blockquote>
<a href="#idm13">prefix</a> | <a href="#idm16">outdir</a> | <a href="#idm19">filband</a> | <a href="#idm22">spin_component</a> | <a href="#idm24">lsigma</a> | <a href="#idm26">lp</a> | <a href="#idm30">filp</a> | <a href="#idm34">lsym</a> | <a href="#idm37">no_overlap</a> | <a href="#idm41">plot_2d</a> | <a href="#idm46">firstk</a> | <a href="#idm47">lastk</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of bands.x:</b>
Re-order bands, computes band-related properties. Currently,
re-ordering can be done with two different algorithms:
(a) by maximising the overlap with bands at previous k-point
(b) by computing symmetry properties of each wavefunction
Bands-related properties that can be computed are currently
(a) The expectation value of the spin operator on each spinor
wave-function (noncolinear case only)
(b) The expectation value of p
The input data can be read from standard input or from file using
command-line options "bands.x -i file-name" (same syntax as for pw.x)
Output files:
- file <a href="#filband">filband</a> containing the band structure, in a format
suitable for plotting code "plotband.x"
- file "filband".rap (if <a href="#lsym">lsym</a> is .t.) with symmetry information,
to be read by plotting code "plotband.x"
- if (<a href="#lsigma">lsigma</a>(i)): file "filband".i, i=1,2,3, with expectation values
of the spin operator in the noncolinear case
- file "filband".gnu with bands in eV, directly plottable using gnuplot
- file <a href="#filp">filp</a> with matrix elements of p (including the nonlocal potential
contribution i*m*[V_nl,x])
<b>Structure of the input data:</b>
============================
<b>&amp;BANDS</b>
...
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm12"></a><a name="BANDS"></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>BANDS</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="idm13"></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;">
prefix of files saved by program pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm16"></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 ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the input data, i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm19"></a><a name="filband"></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; ">filband</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; "> 'bands.out'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
file name for band output (to be read by "plotband.x")
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm22"></a><a name="spin_component"></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; ">spin_component</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;">
In the lsda case select:
1 = spin-up
2 = spin-down
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm24"></a><a name="lsigma"></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; ">lsigma(i), i=1,3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If true computes expectation values of the spin operator
on the spinor wave-functions (only in the noncollinear case),
writes them to a file "filband".i, i=1,2,3
</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="lp"></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; ">lp</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. matrix elements of the momentum operator p between
conduction and valence bands are computed and written to file
specified in <a href="#filp">filp</a>.
The matrix elements include the contribution from the nonlocal
potential, i*m*[V_nl, x]. In other words, the calculated matrix elements
are those of the velocity operator i*m*[H, x] times mass, not those of
the true momentum operator.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm30"></a><a name="filp"></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; ">filp</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; "> 'p_avg.dat'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If <a href="#lp">lp</a> is set to .true., file name for matrix elements of p
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm34"></a><a name="lsym"></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; ">lsym</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 bands are classified according to the
irreducible representations of the small group of k.
A file "filband".rap with the same format of "filband"
is written, for usage by "plotband.x"
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm37"></a><a name="no_overlap"></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; ">no_overlap</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 .false., and if <a href="#lsym">lsym</a> is .false., writes the eigenvalues
in the order that maximises overlap with the neighbor k-points
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm41"></a><a name="plot_2d"></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; ">plot_2d</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. writes the eigenvalues in the output file
in a 2D format readable by gnuplot. Band ordering is not
changed. Each band is written in a different file called
filband.# with the format:
<i>
xk, yk, energy
xk, yk, energy
.. .. ..
</i>
energies are written in eV and xk in units 2\pi/a.
</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="idm46"></a><a name="firstk"></a>firstk, <a name="idm47"></a><a name="lastk"></a>lastk</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;">
if <a href="#lsym">lsym</a>=.true. makes the symmetry analysis only for k
points between firstk to lastk
</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 Dec 15 09:55:19 CET 2023.
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</body>
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<html>
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<!-- *** 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;
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span.flag {
color: #008000;
font-weight: bold;
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</style>
<title>band_interpolation.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:
band_interpolation.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm12">&amp;INTERPOLATION</a></p>
<blockquote>
<a href="#idm13">method</a> | <a href="#idm29">miller_max</a> | <a href="#idm33">check_periodicity</a> | <a href="#idm38">p_metric</a> | <a href="#idm42">scale_sphere</a>
</blockquote>
<p><a href="#idm47">ROUGHNESS</a></p>
<blockquote>
<a href="#idm57">RoughN</a> | <a href="#idm65">RoughC</a>
</blockquote>
<p><a href="#idm66">USER_STARS</a></p>
<blockquote>
<a href="#idm71">NUser</a> | <a href="#idm77">vec_x</a> | <a href="#idm78">vec_y</a> | <a href="#idm79">vec_z</a>
</blockquote>
<p><a href="#idm82">K_POINTS</a></p>
<blockquote>
<a href="#idm93">nks</a> | <a href="#idm98">xk_x</a> | <a href="#idm99">xk_y</a> | <a href="#idm100">xk_z</a> | <a href="#idm101">wk</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of band_interpolation.x:</b>
This contains four band energies interpolation methods,
to be advantageously (but not necessarly) used for EXX band structure computations.
The PP/src/band_interpolation.x post-processing subprogram reads the band energies
stored in the pwscf.xml file after an SCF calculation on a uniform Monkhorst-Pack grid,
and interpolates the eigenvalues to an arbitrary set of k-points provided in input.
The workflow is just:
(1) do an SCF on a uniform grid
(2) call the interpolator from the folder in which the pwscf.xml
file is present (band_interpolation.x &lt; input)
For large EXX calculations the first step can be splitted in two substeps:
(1) do an SCF calculation on a uniform grid with occupied bands only
(2) do a NSCF (or Bands) calculation on the same uniform grid adding virtual orbitals
(3) call the interpolator from the folder in which the pwscf.xml file is present
Four interpolation methods have been included (see <a href="#method">method</a>).
The interpolated band structure in eV units is written in a file named [method].dat
(e.g. fourier-diff.dat for the fourier-diff method) that is plottable with Grace or Gnuplot
(e.g. xmgrace -nxy fourier-diff.dat)
<b>Structure of the input data:</b>
============================
<b>&amp;INTERPOLATION</b>
...
<b>/</b>
[ <b>ROUGHNESS</b>
RoughN
'automatic' or RoughC(1) RoughC(2) RoughC(3) ... RoughC(RoughN) ]
[ <b>USER_STARS</b>
NUser
vec_X vec_Y vec_Z ]
<b>K_POINTS</b> { tpiba_b }
nks
xk_x, xk_y, xk_z, wk
</pre></blockquote>
</blockquote>
<a name="idm12"></a><a name="INTERPOLATION"></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>INTERPOLATION</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="idm13"></a><a name="method"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">method</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'fourier-diff'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> The interpolation method to be used
</pre></blockquote></td></tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'fourier-diff'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
band energies, as functions of k, are expanded in reciprocal space using a Star function basis set
(algorithm from Pickett W. E., Krakauer H., Allen P. B., Phys. Rev. B, vol. 38, issue 4, page 2721, 1988,
<a href="https://link.aps.org/doi/10.1103/PhysRevB.38.2721">https://link.aps.org/doi/10.1103/PhysRevB.38.2721</a> ).
WARNING: The pwscf.xml file must be generated with <a href="#nosym">nosym</a> == .false. .
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'fourier'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
band energies, as functions of k, are expanded in reciprocal space using a Star function basis set
(algorithm from D. D. Koelling, J. H. Wood, J. Comput. Phys., 67, 253-262 (1986).
<a href="https://ui.adsabs.harvard.edu/abs/1986JCoPh..67..253K">https://ui.adsabs.harvard.edu/abs/1986JCoPh..67..253K</a> ).
WARNING: The pwscf.xml file must be generated with <a href="#nosym">nosym</a> == .false. .
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'idw'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
inverse distance weighting interpolation with Shepard metric
(ACM 68: Proceedings of the 1968 23rd ACM national conference, January 1968, Pages 517–524,
<a href="https://doi.org/10.1145/800186.810616">https://doi.org/10.1145/800186.810616</a> ).
WARNING: The pwscf.xml file must be generated with <a href="#nosym">nosym</a> == .true. .
WARNING: This method is REALLY simple and provides only a very rough estimate of the band structure.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'idw-sphere'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
inverse distance weighting interpolation inside a sphere of given radius.
WARNING: The pwscf.xml file must be generated with <a href="#nosym">nosym</a> == .true. .
WARNING: This method is REALLY simple and provides only a very rough estimate of the band structure.
</pre></dd>
</dl>
</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="miller_max"></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; ">miller_max</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; "> 6
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The maximum Miller index used to automatically generate the set of symmetry inequivalent Star vectors
(only for <a href="#method">method</a> == 'fourier-diff' or 'fourier')
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm33"></a><a name="check_periodicity"></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; ">check_periodicity</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 (time consuming) step is performed, to check whether all the Star functions have
the correct lattice periodicity (only for <a href="#method">method</a> == 'fourier-diff' or 'fourier') .
For automatically generated Star functions this should never occur by construction, and the program
will stop and exit in case one Star function with wrong periodicity is found (useful for
debugging and program sanity check).
If additional user-defined Star vectors are specified (see optional card <a href="#USER_STARS">USER_STARS</a>),
the program will print a WARNING in case one Star function with wrong periodicity is found.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm38"></a><a name="p_metric"></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; ">p_metric</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; "> 2
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> The exponent of the distance in the IDW method ( only for <a href="#method">method</a> == 'idw' or 'idw-sphere')
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm42"></a><a name="scale_sphere"></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; ">scale_sphere</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; "> 4.0d0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The search radius for <a href="#method">method</a> == 'idw-sphere', is Rmin * scale_sphere, where Rmin is the
minimum distance found between the uniform grid of k-points.
If scale_sphere is too small, some k-points of the path might not see enough uniform grid points
to average energies, whereas for large values the method becomes equal to <a href="#method">method</a> == 'idw'.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm47"></a><a name="ROUGHNESS"></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">ROUGHNESS</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<p><b> Optional card, used only if <a href="#method">method</a> == 'fourier-diff', or 'fourier', ignored otherwise!
</b></p>
<p><pre>
This card can be used to change the roughness functional that is minimized
in the <a href="#method">method</a> == 'fourier-diff' and 'fourier'.
In case <a href="#method">method</a> == 'fourier-diff', or 'fourier' and card ROUGHNESS is not specified the default
roughness will be used with <a href="#RoughN">RoughN</a> == 1 and <a href="#RoughC">RoughC</a>(1) == 1.0d0.
</pre></p>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">ROUGHNESS </b><br><div class="syntax">
<i><a href="#idm57">RoughN</a></i>  <br><a name="idm60"></a><table><tr>
<td align="right" style="white-space:nowrap"></td>
<td> <i><a href="#idm65">RoughC(1)</a></i> </td>
<td> <i><a href="#idm65">RoughC(2)</a></i> </td>
<td> . . .</td>
<td> <i><a href="#idm65">RoughC(RoughN)</a></i> </td>
<td align="left" style="white-space:nowrap"></td>
</tr></table>
</div>
</blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm57"></a><a name="RoughN"></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; ">RoughN</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 terms included in the roughness functional
</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 width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; "><a name="RoughC"><a name="idm65">RoughC</a></a></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; "> 1.0d0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Coefficients for the terms included in the roughness functional.
They can be explicitely given or 'automatic' can be specified instead of numbers
to use default coefficients.
</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="idm66"></a><a name="USER_STARS"></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">USER_STARS</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<p><b> Optional card, used only if <a href="#method">method</a> == 'fourier-diff', or 'fourier', ignored otherwise !
</b></p>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">USER_STARS </b><br><div class="syntax">
<i><a href="#idm71">NUser</a></i>  <br><a name="idm74"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm77">vec_x(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm78">vec_y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm79">vec_z(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm77">vec_x(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm78">vec_y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm79">vec_z(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm77">vec_x(NUser)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm78">vec_y(NUser)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm79">vec_z(NUser)</a></i> </td>
</tr>
</table>
</div>
</blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm71"></a><a name="NUser"></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; ">NUser</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 supplied additional Star vectors.
</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 width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="vec_x"><a name="idm77">vec_x</a></a>, <a name="vec_y"><a name="idm78">vec_y</a></a>, <a name="vec_z"><a name="idm79">vec_z</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;">
Additional user-defined Star vectors that are added to the
automatically generated ones to augment the Star functions
basis set.
You might also want to check <a href="#check_periodicity">check_periodicity</a> when providing
user-defined Star vectors.
</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="idm82"></a><a name="K_POINTS"></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">K_POINTS</span> { <span class="flag">tpiba_b</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><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>tpiba_b</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>
<h3>Syntax:</h3>
<blockquote>
<b style="white-space: nowrap;">K_POINTS tpiba_b </b><br><div class="syntax">
<i><a href="#idm93">nks</a></i>  <br><a name="idm95"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm98">xk_x(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm99">xk_y(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm100">xk_z(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm101">wk(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm98">xk_x(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm99">xk_y(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm100">xk_z(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm101">wk(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm98">xk_x(nks)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm99">xk_y(nks)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm100">xk_z(nks)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm101">wk(nks)</a></i> </td>
</tr>
</table>
</div>
</blockquote>
</td></tr></table></blockquote>
</td></tr></table></td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm83"></a><a name="kpoint_type"></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; "><i>Card's options:</i></th>
<th style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; "><span class="flag">tpiba_b</span></th>
</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; "> none
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
All K_POINTS options other than tpiba_b have been disabled in the interpolation.
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">tpiba_b</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Used for band-structure plots.
See Doc/brillouin_zones.pdf for usage of BZ labels;
otherwise, k-points are in units of 2 pi/a.
nks points specify nks-1 lines in reciprocal space.
Every couple of points identifies the initial and
final point of a line. pw.x generates N intermediate
points of the line where N is the weight of the first point.
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm93"></a><a name="nks"></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; ">nks</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 supplied special k-points.
</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 width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="xk_x"><a name="idm98">xk_x</a></a>, <a name="xk_y"><a name="idm99">xk_y</a></a>, <a name="xk_z"><a name="idm100">xk_z</a></a>, <a name="wk"><a name="idm101">wk</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;">
Special k-points (xk_x/y/z) in the irreducible Brillouin Zone
(IBZ) of the lattice (with all symmetries) and weights (wk)
See the literature for lists of special points and
the corresponding weights.
If the symmetry is lower than the full symmetry
of the lattice, additional points with appropriate
weights are generated. Notice that such procedure
assumes that ONLY k-points in the IBZ are provided in input
</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>
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<style>
body {
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font:normal 14px/1.8em arial, helvetica, sans-serif;
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<title>d3hess.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:
d3hess.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm8">&amp;INPUT</a></p>
<blockquote>
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm16">filhess</a> | <a href="#idm19">step</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of d3hess.x:</b>
This is a post processing program to compute second derivatives of D3 dispersion in QE.
The d3hess.x program should be run after an scf or relax calculation.
It reads the molecular geometry from the xml file in the outdir and save
the second derivatives matrix in a file on the disk.
Afterwords, phonon reads the file and add the D3 Hessian matrix to the dynamical matrix with the proper phase (q),
to include dispersion effects on vibrational frequencies.
The workflow is just:
(1) do an SCF
(2) run d3hess
(3) run phonon
Please note that filhess in d3hess input and dftd3_hess in phonon input, if given, should match.
<b>Structure of the input data:</b>
============================
<b>&amp;INPUT</b>
...
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm8"></a><a name="INPUT"></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>INPUT</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="idm9"></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;">
prefix of input file produced by pw.x
(wavefunctions are not needed)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm12"></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;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the input data, i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm16"></a><a name="filhess"></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; ">filhess</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; "> 'prefix.hess'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
output file where the D3 hessian matrix is written
(should match dftd3_hess keyword in phonon calculation)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm19"></a><a name="step"></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; ">step</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.d-3
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> step for numerical differentiation in a.u.
</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>
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<title>dos.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:
dos.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm8">&amp;DOS</a></p>
<blockquote>
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm16">bz_sum</a> | <a href="#idm26">ngauss</a> | <a href="#idm30">degauss</a> | <a href="#idm33">Emin</a> | <a href="#idm34">Emax</a> | <a href="#idm37">DeltaE</a> | <a href="#idm39">fildos</a>
</blockquote>
<p><a href="#idm43">Notes</a></p>
<blockquote><a href="#idm44">Output</a></blockquote>
<blockquote><a href="#idm48">Important !</a></blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of dos.x:</b>
calculates the Density of States (DOS)
(separated into up and down components for DSDA)
<b>Structure of the input data:</b>
============================
<b>&amp;DOS</b>
...
<b>/</b>
IMPORTANT: since v.5 namelist name is &amp;DOS and no longer &amp;INPUTPP
</pre></blockquote>
</blockquote>
<a name="idm8"></a><a name="DOS"></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>DOS</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="idm9"></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;">
prefix of input file produced by pw.x
(wavefunctions are not needed)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm12"></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;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the input data, i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm16"></a><a name="bz_sum"></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; ">bz_sum</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; ">
'smearing' if degauss is given in input;
options read from the xml data file otherwise.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;"> Keyword selecting the method for BZ summation. Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'smearing'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
integration using gaussian smearing. In fact currently
any string not related to tetrahedra defaults to smearing;
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'tetrahedra'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Tetrahedron method, Bloechl's version:
P.E. Bloechl, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.16223">PRB 49, 16223 (1994)</a>
Requires uniform grid of k-points, to be
automatically generated in pw.x.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'tetrahedra_lin'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Original linear tetrahedron method.
To be used only as a reference;
the optimized tetrahedron method is more efficient.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'tetrahedra_opt'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Optimized tetrahedron method:
see M. Kawamura, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.094515">PRB 89, 094515 (2014)</a>.
</pre></dd>
</dl>
</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="ngauss"></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; ">ngauss</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 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; "> optional
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Type of gaussian broadening:
= 0 Simple Gaussian (default)
= 1 Methfessel-Paxton of order 1
= -1 "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
=-99 Fermi-Dirac function
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm30"></a><a name="degauss"></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; ">degauss</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;">
gaussian broadening, Ry (not eV!)
(see below)
</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="Emin"></a>Emin, <a name="idm34"></a><a name="Emax"></a>Emax</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; "> band extrema
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
min, max energy (eV) for DOS plot. If unspecified, the
lower and/or upper band value, plus/minus 3 times the
value of the gaussian smearing if present, will be used.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm37"></a><a name="DeltaE"></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; ">DeltaE</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;">
energy grid step (eV)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm39"></a><a name="fildos"></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; ">fildos</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; "> '<a href="#prefix">prefix</a>.dos'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
output file containing DOS(E)
</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>
<blockquote>
<a name="idm43"><h3>Notes</h3></a>
<blockquote>
<a name="idm44"><h4>Output</h4></a>
<blockquote><pre>
The total DOS (states/eV plotted vs <i>E</i> in eV) is written to file <a href="#fildos">fildos</a>
</pre></blockquote>
</blockquote>
<blockquote>
<a name="idm48"><h4>Important !</h4></a>
<blockquote><pre>
The tetrahedron method is used if
- the input data file has been produced by pw.x using the option
occupations='tetrahedra', AND
- a value for degauss is not given as input to namelist &amp;dos
Gaussian broadening is used in all other cases:
- if <a href="#degauss">degauss</a> is set to some value in namelist &amp;DOS, that value
(and the optional value for <a href="#ngauss">ngauss</a>) is used
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &amp;DOS, the
value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> are read from the input data
file (they will be the same used in the pw.x calculations)
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &amp;DOS, AND
there is no value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> in the input data
file, <a href="#degauss">degauss</a>=<a href="#DeltaE">DeltaE</a> (in Ry) and <a href="#ngauss">ngauss</a>=0 will be used
</pre></blockquote>
</blockquote>
</blockquote>
</td></tr>
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<title>oscdft_et.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:
oscdft_et.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm7">&amp;OSCDFT_ET_NAMELIST</a></p>
<blockquote>
<a href="#idm8">initial_prefix</a> | <a href="#idm11">final_prefix</a> | <a href="#idm14">initial_dir</a> | <a href="#idm17">final_dir</a> | <a href="#idm20">print_matrix</a> | <a href="#idm23">print_eigvect</a> | <a href="#idm26">print_debug</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Input data format:</b> { } = optional, [ ] = it depends, | = or
<b>Purpose of oscdft_et.x:</b>
This calculates the electronic coupling of an electron transfer process.
This requires two scf calculations:
- one calculation has the system constrained to its initial state and,
- the other calculation has the system constrained to its final state,
with both calculation using the same atomic positions.
The transferring electron is constrained to the donor atom in the initial state
while it is constrained to the acceptor atom in the final state.
<b>Structure of the input data:</b>
===============================================================================
&amp;OSCDFT_ET_NAMELIST
...
/
</pre></blockquote>
</blockquote>
<a name="idm7"></a><a name="OSCDFT_ET_NAMELIST"></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>OSCDFT_ET_NAMELIST</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="idm8"></a><a name="initial_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; ">initial_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>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;">
prefix of the initial pw.x calculation.
</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="final_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; ">final_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>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;">
prefix of the final pw.x calculation.
</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="initial_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; ">initial_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>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;">
The directory containing the input data of the initial pw.x calculation,
i.e. the same as in pw.x.
</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="final_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; ">final_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>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;">
The directory containing the input data of the final pw.x calculation,
i.e. the same as in pw.x.
</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="print_matrix"></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; ">print_matrix</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., prints the occupation matrices.
</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="print_eigvect"></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; ">print_eigvect</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., prints the occupation eigenvectors.
</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="print_debug"></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; ">print_debug</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., prints additional debug informations.
</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>
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This file has been created by helpdoc utility on Fri Dec 15 09:55:20 CET 2023.
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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>
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}
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color: #008000;
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</style>
<title>oscdft_pp.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:
oscdft_pp.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm8">&amp;OSCDFT_PP_NAMELIST</a></p>
<blockquote>
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Input data format:</b> { } = optional, [ ] = it depends, | = or
<b>Purpose of oscdft_pp.x:</b>
This calculates the occupation numbers, eigenvectors, and matrices as a post-processing
program. <b>REQUIRES</b> the oscdft.in file in the same working directory as where the
oscdft_pp.x command is ran.
<b>Structure of the input data:</b>
===============================================================================
&amp;OSCDFT_PP_NAMELIST
...
/
</pre></blockquote>
</blockquote>
<a name="idm8"></a><a name="OSCDFT_PP_NAMELIST"></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>OSCDFT_PP_NAMELIST</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="idm9"></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>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;">
prefix of the pw.x calculation.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm12"></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>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;">
directory containing the input data, i.e. the same as in pw.x
</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>
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This file has been created by helpdoc utility on Fri Dec 15 09:55:21 CET 2023.
</small>
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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>pp.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:
pp.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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">&amp;INPUTPP</a></p>
<blockquote>
<a href="#idm16">prefix</a> | <a href="#idm18">outdir</a> | <a href="#idm22">filplot</a> | <a href="#idm24">plot_num</a> | <a href="#idm36">spin_component</a> | <a href="#idm41">spin_component</a> | <a href="#idm46">emin</a> | <a href="#idm49">emax</a> | <a href="#idm52">delta_e</a> | <a href="#idm56">degauss_ldos</a> | <a href="#idm60">use_gauss_ldos</a> | <a href="#idm66">sample_bias</a> | <a href="#idm70">kpoint</a> | <a href="#idm72">kband</a> | <a href="#idm74">lsign</a> | <a href="#idm76">spin_component</a> | <a href="#idm83">emin</a> | <a href="#idm85">emax</a> | <a href="#idm89">spin_component</a> | <a href="#idm94">spin_component</a> | <a href="#idm99">spin_component</a> | <a href="#idm104">spin_component</a>
</blockquote>
<p><a href="#idm107">&amp;PLOT</a></p>
<blockquote>
<a href="#idm108">nfile</a> | <a href="#idm113">filepp</a> | <a href="#idm117">weight</a> | <a href="#idm122">iflag</a> | <a href="#idm124">output_format</a> | <a href="#idm126">fileout</a> | <a href="#idm129">interpolation</a> | <a href="#idm138">e1</a> | <a href="#idm140">x0</a> | <a href="#idm142">nx</a> | <a href="#idm147">e1</a> | <a href="#idm148">e2</a> | <a href="#idm152">x0</a> | <a href="#idm155">nx</a> | <a href="#idm156">ny</a> | <a href="#idm161">e1</a> | <a href="#idm162">e2</a> | <a href="#idm163">e3</a> | <a href="#idm168">x0</a> | <a href="#idm172">nx</a> | <a href="#idm173">ny</a> | <a href="#idm174">nz</a> | <a href="#idm191">radius</a> | <a href="#idm194">nx</a> | <a href="#idm195">ny</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of pp.x:</b> data analysis and plotting.
The code performs two steps:
(1) reads the output produced by <b>pw.x,</b> extracts and calculates
the desired quantity/quantities (rho, V, ...)
(2) writes the desired quantity to file in a suitable format for
various types of plotting and various plotting programs
The input data of this program is read from standard input
or from file and has the following format:
NAMELIST <b>&amp;INPUTPP</b>
containing the variables for step (1), followed by
NAMELIST <b>&amp;PLOT</b>
containing the variables for step (2)
The two steps can be performed independently. In order to perform
only step (2), leave namelist <b>&amp;INPUTPP</b> blank. In order to perform
only step (1), do not specify namelist <b>&amp;PLOT</b>
Intermediate results from step 1 can be saved to disk (see
variable <a href="#filplot">filplot</a> in <b>&amp;INPUTPP)</b> and later read in step 2.
Since the file with intermediate results is formatted, it
can be safely transferred to a different machine. This
also allows plotting of a linear combination (for instance,
charge differences) by saving two intermediate files and
combining them (see variables <a href="#weight">weight</a> and <a href="#filepp">filepp</a> in <b>&amp;PLOT)</b>
All output quantities are in ATOMIC (RYDBERG) UNITS unless
otherwise explicitly specified.
All charge densities integrate to the NUMBER of electrons
not to the total charge.
All potentials have the dimension of an energy (e*V, not V).
</pre></blockquote>
</blockquote>
<a name="idm15"></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="idm16"></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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
prefix of files saved by program pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm18"></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;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the input data, i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm22"></a><a name="filplot"></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; ">filplot</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;">
file "filplot" contains the quantity selected by plot_num
(can be saved for further processing)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm24"></a><a name="plot_num"></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; ">plot_num</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;">
Selects what to save in filplot:
0 = electron (pseudo-)charge density
1 = total potential V_bare + V_H + V_xc
2 = local ionic potential V_bare
3 = local density of states at specific energy or grid of energies
(number of states per volume, in bohr^3, per energy unit, in Ry)
4 = local density of electronic entropy
5 = STM images
Tersoff and Hamann, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.31.805">PRB 31, 805 (1985)</a>
6 = spin polarization (rho(up)-rho(down))
7 = contribution of selected wavefunction(s) to the
(pseudo-)charge density. For norm-conserving PPs,
|psi|^2 (psi=selected wavefunction). Noncollinear case:
contribution of the given state to the charge or
to the magnetization along the direction indicated
by spin_component (0 = charge, 1 = x, 2 = y, 3 = z )
8 = electron localization function (ELF)
9 = charge density minus superposition of atomic densities
10 = integrated local density of states (ILDOS)
from <a href="#emin">emin</a> to <a href="#emax">emax</a> (emin, emax in eV)
if <a href="#emax">emax</a> is not specified, <a href="#emax">emax</a>=E_fermi
11 = the V_bare + V_H potential
12 = the sawtooth electric field potential (if present)
13 = the noncollinear magnetization.
17 = all-electron valence charge density
can be performed for PAW calculations only
requires a very dense real-space grid!
18 = The exchange and correlation magnetic field in the noncollinear case
19 = Reduced density gradient
( J. Chem. Theory Comput. 7, 625 (2011), <a href="https://doi.org/10.1021/ct100641a">doi:10.1021/ct100641a</a> )
Set the isosurface between 0.3 and 0.6 to plot the
non-covalent interactions (see also plot_num = 20)
20 = Product of the electron density (charge) and the second
eigenvalue of the electron-density Hessian matrix;
used to colorize the RDG plot (plot_num = 19)
21 = all-electron charge density (valence+core).
For PAW calculations only; requires a very dense real-space grid.
22 = kinetic energy density (for meta-GGA and XDM only)
123 = DORI: density overlap regions indicator
(<a href="https://doi.org/10.1021/ct500490b">doi: 10.1021/ct500490b</a>) Implemented by D. Yang &amp; Q.Liu
</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; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>plot_num = 0 or 9</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>
Options for total charge (plot_num=0)
or for total minus atomic charge (plot_num=9):
</b></p>
<a name="idm36"></a><a name="spin_component"></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; ">spin_component</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;">
0 = total charge (default value),
1 = spin up charge,
2 = spin down charge.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>plot_num=1</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>
Options for total potential (plot_num=1):
</b></p>
<a name="idm41"></a><a name="spin_component"></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; ">spin_component</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;">
0 = spin averaged potential (default value),
1 = spin up potential,
2 = spin down potential.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>plot_num=3</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>
Options for LDOS (plot_num=3):
LDOS is plotted on grid [emin, emax] with spacing delta_e.
</b></p>
<a name="idm46"></a><a name="emin"></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; ">emin</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; "> e_fermi
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
lower boundary of energy grid (in eV).
Defaults to Fermi energy.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm49"></a><a name="emax"></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; ">emax</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>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> OPTIONAL
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
upper boundary of energy grid (in eV).
Defaults to Fermi energy.
</pre></blockquote></td></tr>
</table>
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<a name="idm52"></a><a name="delta_e"></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; ">delta_e</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; "> 0.1
</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; "> OPTIONAL
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
spacing of energy grid (in eV).
</pre></blockquote></td></tr>
</table>
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<a name="idm56"></a><a name="degauss_ldos"></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; ">degauss_ldos</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; "> degauss (converted to eV)
</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; "> OPTIONAL
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
broadening of energy levels for LDOS (in eV).
Defaults to broadening degauss specified for electronic smearing
in pw.x calculation.
</pre></blockquote></td></tr>
</table>
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<a name="idm60"></a><a name="use_gauss_ldos"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">use_gauss_ldos</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> OPTIONAL
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .true., gaussian broadening (ngauss=0) is used for LDOS calculation.
Defaults .false., in which case the broadening scheme
of the pw.x calculation will be used.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>plot_num=5</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>
Options for STM images (plot_num=5):
</b></p>
<a name="idm66"></a><a name="sample_bias"></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; ">sample_bias</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 bias of the sample (Ry) in stm images
</pre></blockquote></td></tr>
</table>
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</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>plot_num=7</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>
Options for |psi|^2 (plot_num=7):
</b></p>
<a name="idm70"></a><a name="kpoint"></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; ">kpoint(i), i=1,2</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;">
Unpolarized and noncollinear case:
k-point(s) to be plotted
LSDA:
k-point(s) and spin polarization to be plotted
(spin-up and spin-down correspond to different k-points!)
To plot a single kpoint ikpt, specify kpoint=ikpt or kpoint(1)=ikpt
To plot a range of kpoints [imin, imax], specify kpoint(1)=imin and kpoint(2)=imax
</pre></blockquote></td></tr>
</table>
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<a name="idm72"></a><a name="kband"></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; ">kband(i), i=1,2</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;">
Band(s) to be plotted.
To plot a single band ibnd, specify kband=ibnd or kband(1)=ibnd
To plot a range of bands [imin, imax], specify kband(1)=imin and kband(2)=imax
</pre></blockquote></td></tr>
</table>
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<a name="idm74"></a><a name="lsign"></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; ">lsign</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
if true and k point is Gamma, plot |psi|^2 sign(psi)
</pre></blockquote></td></tr>
</table>
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<a name="idm76"></a><a name="spin_component"></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; ">spin_component(i), i=1,2</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 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; "> OPTIONAL
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
<b>Noncollinear case only:</b>
plot the contribution of the given state(s) to the charge
or to the magnetization along the direction(s) indicated
by spin_component:
0 = charge (default),
1 = x,
2 = y,
3 = z.
Ignored in unpolarized or LSDA case
To plot a single component ispin, specify spin_component=ispin or spin_component(1)=ispin
To plot a range of components [imin, imax], specify spin_component(1)=imin and spin_component(2)=imax
</pre></blockquote></td></tr>
</table>
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</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>plot_num=10</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>
Options for ILDOS (plot_num=10):
</b></p>
<a name="idm83"></a><a name="emin"></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; ">emin</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;">
lower energy boundary (in eV)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm85"></a><a name="emax"></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; ">emax</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;">
upper energy boundary (in eV),
i.e. compute ILDOS from <a href="#emin">emin</a> to <a href="#emax">emax</a>
</pre></blockquote></td></tr>
</table>
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<a name="idm89"></a><a name="spin_component"></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; ">spin_component</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 LSDA case only: plot the contribution to ILDOS of
0 = spin-up + spin-down (default)
1 = spin-up only
2 = spin-down only
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>plot_num=13</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>
Options for noncollinear magnetization (plot_num=13):
</b></p>
<a name="idm94"></a><a name="spin_component"></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; ">spin_component</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;">
0 = absolute value (default value)
1 = x component of the magnetization
2 = y component of the magnetization
3 = z component of the magnetization
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>plot_num=17</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>
Options for reconstructed charge density (plot_num=17):
</b></p>
<a name="idm99"></a><a name="spin_component"></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; ">spin_component</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;">
0 = total charge (default value),
1 = spin up charge,
2 = spin down charge.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>plot_num=22</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>
Options for kinetic energy density (plot_num=22),
LSDA case only:
</b></p>
<a name="idm104"></a><a name="spin_component"></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; ">spin_component</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;">
0 = total density (default value),
1 = spin up density,
2 = spin down density.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
</td></tr></table>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm107"></a><a name="PLOT"></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>PLOT</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="idm108"></a><a name="nfile"></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; ">nfile</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>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> OPTIONAL
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
the number of data files to read
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<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="idm113"></a><a name="filepp"></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; ">filepp(i), i=1,nfile</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; "> filepp(1)=filplot
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
nfile = 1 : file containing the quantity to be plotted
nfile &gt; 1 : see <a href="#weight">weight</a>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm117"></a><a name="weight"></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; ">weight(i), i=1,nfile</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; "> weight(1)=1.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
weighing factors: assuming that rho(i) is the quantity
read from filepp(i), the quantity that will be plotted is:
weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3) + ...
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<p><pre>
<b>BEWARE:</b> atomic coordinates are read from the first file;
if their number is different for different files,
the first file must have the largest number of atoms
</pre></p>
</td></tr></table>
<a name="idm122"></a><a name="iflag"></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; ">iflag</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;">
0 = 1D plot of the spherical average
1 = 1D plot
2 = 2D plot
3 = 3D plot
4 = 2D polar plot on a sphere
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm124"></a><a name="output_format"></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_format</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;">
(ignored on 1D plot)
0 = format suitable for gnuplot (1D)
1 = obsolete format no longer supported
2 = format suitable for plotrho (2D)
3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
4 = obsolete format no longer supported
5 = format suitable for XCRYSDEN (3D, using entire FFT grid)
6 = format as gaussian cube file (3D)
(can be read by many programs)
7 = format suitable for gnuplot (2D) x, y, f(x,y)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm126"></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; "> standard output
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of the file to which the plot is written
</pre></blockquote></td></tr>
</table>
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<a name="idm129"></a><a name="interpolation"></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; ">interpolation</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; "> 'fourier'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Type of interpolation:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'fourier'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bspline'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> (EXPERIMENTAL)
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<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>iflag = 0 or 1</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> the following variables are REQUIRED:
</b></p>
<a name="idm138"></a><a name="e1"></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; ">e1(i), i=1,3</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;">
3D vector which determines the plotting line (in alat units)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm140"></a><a name="x0"></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; ">x0(i), i=1,3</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;">
3D vector, origin of the line (in alat units)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm142"></a><a name="nx"></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; ">nx</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 points in the line:
rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>iflag = 2</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> the following variables are REQUIRED:
</b></p>
<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="idm147"></a><a name="e1"></a>e1(i),
<a name="idm148"></a><a name="e2"></a>e2(i),
i=1,3</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;">
3D vectors which determine the plotting plane (in alat units)
BEWARE: <b>e1</b> and <b>e2</b> must be orthogonal
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm152"></a><a name="x0"></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; ">x0(i), i=1,3</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;">
3D vector, origin of the plane (in alat units)
</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="idm155"></a><a name="nx"></a>nx, <a name="idm156"></a><a name="ny"></a>ny</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 points in the plane:
rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
+ e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>iflag = 3</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> the following variables are OPTIONAL:
</b></p>
<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="idm161"></a><a name="e1"></a>e1(i),
<a name="idm162"></a><a name="e2"></a>e2(i),
<a name="idm163"></a><a name="e3"></a>e3(i),
i=1,3</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;">
3D vectors which determine the plotting parallelepiped
(if present, must be orthogonal)
<a href="#e1">e1</a>, <a href="#e2">e2</a>, and <a href="#e3">e3</a> are in alat units !
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm168"></a><a name="x0"></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; ">x0(i), i=1,3</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;">
3D vector, origin of the parallelepiped
<a href="#x0">x0</a> is in alat units !
</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="idm172"></a><a name="nx"></a>nx, <a name="idm173"></a><a name="ny"></a>ny, <a name="idm174"></a><a name="nz"></a>nz</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 points in the parallelepiped:
rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
+ e2 * (j-1)/ny
+ e3 * (k-1)/nz ),
i = 1, nx ; j = 1, ny ; k = 1, nz
- If <a href="#output_format">output_format</a> = 3 (XCRYSDEN), the above variables
are used to determine the grid to plot.
- If <a href="#output_format">output_format</a> = 5 (XCRYSDEN), the above variables
are ignored, the entire FFT grid is written in the
XCRYSDEN format - works for any crystal axis (VERY FAST)
- If <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a> are present,
and <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a> are parallel to xyz
and parallel to crystal axis, a subset of the FFT
grid that approximately covers the parallelepiped
defined by <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a>, is
written - untested, might be obsolete
- Otherwise, the required 3D grid is generated from the
Fourier components (may be VERY slow)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>iflag = 4</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> the following variables are REQUIRED:
</b></p>
<a name="idm191"></a><a name="radius"></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; ">radius</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;">
Radius of the sphere (alat units), centered at (0,0,0)
</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="idm194"></a><a name="nx"></a>nx, <a name="idm195"></a><a name="ny"></a>ny</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 points in the polar plane:
phi(i) = 2 pi * (i - 1)/(nx-1), i=1, nx
theta(j) = pi * (j - 1)/(ny-1), j=1, ny
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
</td></tr></table>
</td></tr></tbody></table></td></tr>
</table>
</td></tr>
</table>
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<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
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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:
ppacf.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm20">&amp;PPACF</a></p>
<blockquote>
<a href="#idm21">prefix</a> | <a href="#idm23">outdir</a> | <a href="#idm27">n_lambda</a> | <a href="#idm30">lplot</a> | <a href="#idm36">ltks</a> | <a href="#idm39">lfock</a> | <a href="#idm45">use_ace</a> | <a href="#idm49">code_num</a> | <a href="#idm54">vdW_analysis</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of ppacf.x:</b>
ACF analysis and print files to track signatures of binding
(<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.085115">PRB 97, 085115 (2018)</a>).
For an illustration of how to use this code to set hybrid mixing
value, please refer to JCP 148, 194115 (2018) <a href="https://doi.org/10.1063/1.5012870">doi: 10.1063/1.5012870</a>.
The code reads the output produced by <b>pw.x,</b> extracts and calculates
$E_{c}^{nl}$, $T_{c}^{nl}$, $E_{c,\lambda}^{LDA}$, $E_{c,\lambda}^{nl}$,
$E_{xc,\lambda}$, $T_c^{LDA}$.
If <a href="#lfock">lfock</a> is set to .True., the code also computes the total Fock
exchange value.
With flag <a href="#code_num">code_num</a> = 2, the codes can read output produced by <b>VASP.</b>
With flag <a href="#lplot">lplot</a>, the codes also out puts files containing spatial
variation in most of these quantities.
The input data of this program is read from standard input or from file
and has the following format:
<b>Structure of the input data:</b>
<b>============================</b>
<b>&amp;PPACF</b>
<b>...</b>
<b>/</b>
Intermediate results can be saved to disk (see variable <a href="#lplot">lplot</a> in <b>&amp;PPACF)</b>
and later read by pp.x.
Since the file with intermediate results is formatted, it can be safely
transferred to a different machine. This also allows plotting of a
linear combination (for instance, energy density differences) by saving
two intermediate files and combining them (see variables in <b>&amp;PLOT</b>
from pp.x .)
All output quantities are in ATOMIC (RYDBERG) UNITS unless otherwise
explicitly specified.
</pre></blockquote>
</blockquote>
<a name="idm20"></a><a name="PPACF"></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>PPACF</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="idm21"></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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
prefix of files saved by program pw.x
prepended to input/output filenames:
prefix.ecnl, prefix.tcnl, etc.
</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="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;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the output data from pw.x, i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm27"></a><a name="n_lambda"></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; ">n_lambda</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 fragments in coupling-constant scaling curve.
In the default case, only $\lambda=0$ and $\lambda=1$ ends are calculated.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm30"></a><a name="lplot"></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; ">lplot</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. print out the spatial distribution of energy density.
prefix.tclda the LDA component of kinetic-correlation energy density.
prefix.tcnl(prefix.tcgc) the non-local (gradient corrected) component of kinetic-correlation energy density.
prefix.exlda the LDA component of exchange energy density.
prefix.eclda the LDA component of correlation energy density.
prefix.exgc the gradient-corrected component of exchange energy density.
prefix.ecnl(prefix.ecgc) the non-local(gradient-corrected) component of correlation energy density.
prefix.vcnl If vdW-DF: the non-local correlation-potential variation (at nspin=1).
prefix.vcnl1,2 If spin-vdW-DF: spin-reolved non-local correlation-potential variations.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<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>lplot=.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>
Option for plot (lplot=.True.):
</b></p>
<a name="idm36"></a><a name="ltks"></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; ">ltks</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. also print out
prefix.tks the Kohn-Sham kinetic energy density.
In case of spin-polarized calculations, prefix.tks1 and prefix.tks2
save the spin-up and spin-down components.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
</td></tr></table>
<a name="idm39"></a><a name="lfock"></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; ">lfock</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 the Fock exchange based on input Kohn-Sham orbitals.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<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>lfock=.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>
Option for Fock exchange (lfock=.True.):
</b></p>
<a name="idm45"></a><a name="use_ace"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">use_ace</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. use Lin Lin's ACE (J. Chem. Theory Comput. 12(5), 2242-2249 (2016),
<a href="https://doi.org/10.1021/acs.jctc.6b00092">doi: 10.1021/acs.jctc.6b00092</a>).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
</td></tr></table>
<a name="idm49"></a><a name="code_num"></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; ">code_num</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;">
Select from which code to read output files.
1 = Quantum ESPRESSO
2 = VASP
The codes will read vasprun.xml and CHGCAR from VASP
calculations.
Please note that in VASP-based analysis:
- Core charge is ignored.
- The ppacf-from-VASP-read-in only works for VASP
calculations done in PBE, revPBE, vdW-DF, vdW-DF2, or vdW-DF-cx
- The ppacf-from-VASP-read-in only always uses the full Ecnl kernel
for coupling-constant scaling analysis of vdW-DF versions.
- Wavefunction based analysis (Fock exchange energy and
Kohn-Sham kinetic energy) are not available from VASP
- When <a href="#lplot">lplot</a> = .True., the code will also print out
charge density in prefix.chg (prefix.chg1 and prefix.chg2
save the spin-up and spin-down components in case of
spin-polarized calculations), which can be processed by <b>pp.x.</b>
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm54"></a><a name="vdW_analysis"></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; ">vdW_analysis</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; ">
o
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Select type of vdw kernel table used in ppacf coupling-constant scaling
analysis of nonlocal-correlations in vdW-DF versions:
- vdW_analysis = 0: Full Ecnl kenel of vdW-DF method
- vdW_analysis = 1: The cumulant- or susceptibility-Ecnl kernel component
- vdW_analysis = 2: The pure-vdW-Ecnl kernel component
See IOP JCPM (2020) for presentation of the latter two (non-default) options
</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>
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<title>pprism.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:
pprism.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm8">&amp;INPUTPP</a></p>
<blockquote>
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm16">filplot</a> | <a href="#idm20">lpunch</a>
</blockquote>
<p><a href="#idm24">&amp;PLOT</a></p>
<blockquote>
<a href="#idm25">iflag</a> | <a href="#idm28">output_format</a> | <a href="#idm31">fileout</a> | <a href="#idm35">interpolation</a> | <a href="#idm44">x0</a> | <a href="#idm46">nx</a> | <a href="#idm48">lebedev</a> | <a href="#idm53">e1</a> | <a href="#idm55">x0</a> | <a href="#idm57">nx</a> | <a href="#idm62">e1</a> | <a href="#idm63">e2</a> | <a href="#idm67">x0</a> | <a href="#idm70">nx</a> | <a href="#idm71">ny</a> | <a href="#idm76">e1</a> | <a href="#idm77">e2</a> | <a href="#idm78">e3</a> | <a href="#idm83">x0</a> | <a href="#idm87">nx</a> | <a href="#idm88">ny</a> | <a href="#idm89">nz</a> | <a href="#idm106">radius</a> | <a href="#idm109">nx</a> | <a href="#idm110">ny</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of pprism.x:</b> data analysis and plotting for 3D-RISM or Laue-RISM.
The code performs two steps:
(1) reads the output file produced by pw.x, extract and calculate
solvent's quantities (solvent charge, solvent potential, ...)
(2) writes solvent's quantities to file in a suitable format for
various types of plotting and various plotting programs
The input data of this program is read from standard input
or from file and has the following format:
NAMELIST <b>&amp;INPUTPP</b>
containing the variables for step (1), followed by
NAMELIST <b>&amp;PLOT</b>
containing the variables for step (2)
The two steps can be performed independently. In order to perform
only step (2), leave namelist &amp;INPUTPP blank. In order to perform
only step (1), do not specify namelist &amp;PLOT
Intermediate results from step 1 can be saved to disk (see
variable <a href="#filplot">filplot</a> in &amp;INPUTPP) and later read in step 2.
Since the file with intermediate results is formatted, it
can be safely transferred to a different machine.
All output quantities are in ATOMIC (RYDBERG) UNITS unless
otherwise explicitly specified.
</pre></blockquote>
</blockquote>
<a name="idm8"></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="idm9"></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;">
prefix of files saved by program pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm12"></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;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the input data, i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm16"></a><a name="filplot"></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; ">filplot</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; "> "<a href="#prefix">prefix</a>".pprism
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
file "filplot" contains solvent's quantities
(can be saved for further processing)
</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="lpunch"></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; ">lpunch</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;">
punch solvent's quantities to <a href="#fileplot">fileplot</a>, or not
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm24"></a><a name="PLOT"></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>PLOT</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="idm25"></a><a name="iflag"></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; ">iflag</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;">
0 1D plot of the spherical average
1 1D plot
2 2D plot
3 3D plot
4 2D polar plot on a sphere
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm28"></a><a name="output_format"></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_format</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;">
(ignored on 1D plot)
0 = format suitable for gnuplot (1D)
1 = obsolete format no longer supported
2 = format suitable for plotrho (2D)
3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
4 = obsolete format no longer supported
5 = format suitable for XCRYSDEN (3D, using entire FFT grid)
6 = format as gaussian cube file (3D)
(can be read by many programs)
7 = format suitable for gnuplot (2D) x, y, f(x,y)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm31"></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; "> "<a href="#prefix">prefix</a>".3drism
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of the file to which the plot is written
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm35"></a><a name="interpolation"></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; ">interpolation</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; "> 'fourier'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote>
<pre style="margin-bottom: -1em;">
Type of interpolation:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'fourier'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'bspline'</span> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> (EXPERIMENTAL)
</pre></dd>
</dl>
</blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<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>iflag = 0</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> the following variables are REQUIRED:
</b></p>
<a name="idm44"></a><a name="x0"></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; ">x0(i), i=1,3</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;">
3D vector, origin of the line
(in alat units)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm46"></a><a name="nx"></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; ">nx</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 radial grids
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm48"></a><a name="lebedev"></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; ">lebedev</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 spherical grids of Lebedev quadrature
(only for <a href="#interpolation">interpolation</a> = 'bspline')
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>iflag = 1</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> the following variables are REQUIRED:
</b></p>
<a name="idm53"></a><a name="e1"></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; ">e1(i), i=1,3</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;">
3D vector which determines the plotting line
(in alat units)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm55"></a><a name="x0"></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; ">x0(i), i=1,3</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;">
3D vector, origin of the line (in alat units)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm57"></a><a name="nx"></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; ">nx</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 points in the line:
rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>iflag = 2</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> the following variables are REQUIRED:
</b></p>
<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="idm62"></a><a name="e1"></a>e1(i),
<a name="idm63"></a><a name="e2"></a>e2(i),
i=1,3</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;">
3D vectors which determine the plotting plane (in alat units)
BEWARE: <b>e1</b> and <b>e2</b> must be orthogonal
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm67"></a><a name="x0"></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; ">x0(i), i=1,3</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;">
3D vector, origin of the plane (in alat units)
</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="idm70"></a><a name="nx"></a>nx, <a name="idm71"></a><a name="ny"></a>ny</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 points in the plane:
rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
+ e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>iflag = 3</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> the following variables are OPTIONAL:
</b></p>
<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="idm76"></a><a name="e1"></a>e1(i),
<a name="idm77"></a><a name="e2"></a>e2(i),
<a name="idm78"></a><a name="e3"></a>e3(i),
i=1,3</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;">
3D vectors which determine the plotting parallelepiped
(if present, must be orthogonal)
<a href="#e1">e1</a>, <a href="#e2">e2</a>, and <a href="#e3">e3</a> are in alat units !
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm83"></a><a name="x0"></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; ">x0(i), i=1,3</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;">
3D vector, origin of the parallelepiped
<a href="#x0">x0</a> is in alat units !
</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="idm87"></a><a name="nx"></a>nx, <a name="idm88"></a><a name="ny"></a>ny, <a name="idm89"></a><a name="nz"></a>nz</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 points in the parallelepiped:
rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
+ e2 * (j-1)/ny
+ e3 * (k-1)/nz ),
i = 1, nx ; j = 1, ny ; k = 1, nz
- If <a href="#output_format">output_format</a> = 3 (XCRYSDEN), the above variables
are used to determine the grid to plot.
- If <a href="#output_format">output_format</a> = 5 (XCRYSDEN), the above variables
are ignored, the entire FFT grid is written in the
XCRYSDEN format - works for any crystal axis (VERY FAST)
- If <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a> are present,
and <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a> are parallel to xyz
and parallel to crystal axis, a subset of the FFT
grid that approximately covers the parallelepiped
defined by <a href="#e1">e1</a>, <a href="#e2">e2</a>, <a href="#e3">e3</a>, <a href="#x0">x0</a>, is
written - untested, might be obsolete
- Otherwise, the required 3D grid is generated from the
Fourier components (may be VERY slow)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>iflag = 4</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> the following variables are REQUIRED:
</b></p>
<a name="idm106"></a><a name="radius"></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; ">radius</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;">
Radius of the sphere (alat units), centered at (0,0,0)
</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="idm109"></a><a name="nx"></a>nx, <a name="idm110"></a><a name="ny"></a>ny</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 points in the polar plane:
phi(i) = 2 pi * (i - 1)/(nx-1), i=1, nx
theta(j) = pi * (j - 1)/(ny-1), j=1, ny
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table></blockquote>
</td></tr></table>
</td></tr></tbody></table></td></tr>
</table>
</td></tr>
</table>
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<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
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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:
projwfc.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm10">&amp;PROJWFC</a></p>
<blockquote>
<a href="#idm11">prefix</a> | <a href="#idm15">outdir</a> | <a href="#idm19">ngauss</a> | <a href="#idm22">degauss</a> | <a href="#idm26">Emin</a> | <a href="#idm27">Emax</a> | <a href="#idm30">DeltaE</a> | <a href="#idm32">lsym</a> | <a href="#idm37">diag_basis</a> | <a href="#idm42">pawproj</a> | <a href="#idm47">filpdos</a> | <a href="#idm51">filproj</a> | <a href="#idm54">lwrite_overlaps</a> | <a href="#idm58">lbinary_data</a> | <a href="#idm62">kresolveddos</a> | <a href="#idm66">tdosinboxes</a> | <a href="#idm75">n_proj_boxes</a> | <a href="#idm78">irmin</a> | <a href="#idm84">irmax</a> | <a href="#idm90">plotboxes</a>
</blockquote>
<p><a href="#idm95">Notes</a></p>
<blockquote><a href="#idm96">Format of output files</a></blockquote>
<blockquote><a href="#idm100">Orbital Order</a></blockquote>
<blockquote><a href="#idm102">Defining boxes for the Local DOS(E)</a></blockquote>
<blockquote><a href="#idm111">Important notices</a></blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of projwfc.x:</b>
projects wavefunctions onto orthogonalized atomic wavefunctions,
calculates Lowdin charges, spilling parameter, projected DOS
(separated into up and down components for LSDA). Alternatively:
computes the local DOS(E) integrated in volumes given in input
(see <a href="#tdosinboxes">tdosinboxes</a>) or k-resolved DOS (see <a href="#kresolveddos">kresolveddos</a>).
Atomic projections are written to file "atomic_proj.xml".
<b>Structure of the input data:</b>
============================
<b>&amp;PROJWFC</b>
...
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm10"></a><a name="PROJWFC"></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>PROJWFC</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="idm11"></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;">
prefix of input file produced by <b>pw.x</b> (wavefunctions are needed)
</pre></blockquote></td></tr>
</table>
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<a name="idm15"></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 ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the input data, i.e. the same as in <b>pw.x</b>
</pre></blockquote></td></tr>
</table>
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<a name="idm19"></a><a name="ngauss"></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; ">ngauss</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;">
Type of gaussian broadening:
0 ... Simple Gaussian (default)
1 ... Methfessel-Paxton of order 1
-1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
-99 ... Fermi-Dirac function
</pre></blockquote></td></tr>
</table>
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<a name="idm22"></a><a name="degauss"></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; ">degauss</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;"> gaussian broadening, Ry (not eV!)
</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="idm26"></a><a name="Emin"></a>Emin, <a name="idm27"></a><a name="Emax"></a>Emax</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; "> (band extrema)
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> min &amp; max energy (eV) for DOS plot
</pre></blockquote></td></tr>
</table>
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<a name="idm30"></a><a name="DeltaE"></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; ">DeltaE</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;"> energy grid step (eV)
</pre></blockquote></td></tr>
</table>
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<a name="idm32"></a><a name="lsym"></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; ">lsym</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 <b>.true.</b> the projections are symmetrized,
the partial density of states are computed
if <b>.false.</b> the projections are not symmetrized, the partial
DOS can be computed only in the k-resolved case
</pre></blockquote></td></tr>
</table>
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<a name="idm37"></a><a name="diag_basis"></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; ">diag_basis</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 <b>.false.</b> the projections of Kohn-Sham states are
done on the orthogonalized atomic orbitals
in the global XYZ coordinate frame.
if <b>.true.</b> the projections of Kohn-Sham states are
done on the orthogonalized atomic orbitals
that are rotated to the basis in which the
atomic occupation matrix is diagonal
(i.e. local XYZ coordinate frame).
</pre></blockquote></td></tr>
</table>
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<a name="idm42"></a><a name="pawproj"></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; ">pawproj</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 <b>.true.</b> use PAW projectors and all-electron PAW basis
functions to calculate weight factors for the partial
densities of states. Following Bloechl, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.50.17953">PRB 50, 17953 (1994)</a>,
Eq. (4 &amp; 6), the weight factors thus approximate the real
charge within the augmentation sphere of each atom.
Only for PAW, not implemented in the noncolinear case.
</pre></blockquote></td></tr>
</table>
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<a name="idm47"></a><a name="filpdos"></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; ">filpdos</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 <a href="#prefix">prefix</a> variable)
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> prefix for output files containing PDOS(E)
</pre></blockquote></td></tr>
</table>
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<a name="idm51"></a><a name="filproj"></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; ">filproj</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; "> (standard output)
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
file containing the projections
</pre></blockquote></td></tr>
</table>
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<a name="idm54"></a><a name="lwrite_overlaps"></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; ">lwrite_overlaps</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 <b>.true.,</b> the overlap matrix of the atomic orbitals
prior to orthogonalization is written to "atomic_proj.xml".
Does not work together with parallel diagonalization:
for parallel runs, use "mpirun -np N projwfc.x -nd 1 ... "
</pre></blockquote></td></tr>
</table>
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<a name="idm58"></a><a name="lbinary_data"></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_data</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;">
CURRENTLY DISABLED.
if <b>.true.,</b> write atomic projections to a binary file.
</pre></blockquote></td></tr>
</table>
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<a name="idm62"></a><a name="kresolveddos"></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; ">kresolveddos</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 <b>.true.</b> the k-resolved DOS is computed: not summed over
all k-points but written as a function of the k-point index.
In this case all k-point weights are set to unity
</pre></blockquote></td></tr>
</table>
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<a name="idm66"></a><a name="tdosinboxes"></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; ">tdosinboxes</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 <b>.true.</b> compute the local DOS integrated in volumes
Volumes are defined as boxes with edges parallel to the unit cell,
containing the points of the (charge density) FFT grid included within
<a href="#irmin">irmin</a> and <a href="#irmax">irmax</a>, in the three dimensions:
from <a href="#irmin">irmin</a>(j,n) to <a href="#irmax">irmax</a>(j,n) for j=1,2,3 (n=1,<a href="#n_proj_boxes">n_proj_boxes</a>).
</pre></blockquote></td></tr>
</table>
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<a name="idm75"></a><a name="n_proj_boxes"></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; ">n_proj_boxes</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 boxes where the local DOS is computed
</pre></blockquote></td></tr>
</table>
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<a name="idm78"></a><a name="irmin"></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; ">irmin(i,n_proj_boxes), (i,n_proj_boxes) = (1,1) . . . (3,n_proj_boxes)
</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 for each box
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
first point of the given box
BEWARE: <a href="#irmin">irmin</a> is a 2D array of the form: <a href="#irmin">irmin</a>(3,<a href="#n_proj_boxes">n_proj_boxes</a>)
</pre></blockquote></td></tr>
</table>
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<a name="idm84"></a><a name="irmax"></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; ">irmax(i,n_proj_boxes), (i,n_proj_boxes) = (1,1) . . . (3,n_proj_boxes)
</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 for each box
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
last point of the given box;
( 0 stands for the last point in the FFT grid )
BEWARE: <a href="#irmax">irmax</a> is a 2D array of the form: <a href="#irmax">irmax</a>(3,<a href="#n_proj_boxes">n_proj_boxes</a>)
</pre></blockquote></td></tr>
</table>
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<a name="idm90"></a><a name="plotboxes"></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; ">plotboxes</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 <b>.true.,</b> the boxes are written in output as <b>xsf</b> files with
3D datagrids, valued 1.0 inside the box volume and 0 outside
(visualize them as isosurfaces with isovalue 0.5)
</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>
<blockquote>
<a name="idm95"><h3>Notes</h3></a>
<blockquote>
<a name="idm96"><h4>Format of output files</h4></a>
<blockquote><pre>
Projections are written to standard output, and also to file
<a href="#filproj">filproj</a> if given as input.
The total DOS and the sum of projected DOS are written to file
"filpdos".pdos_tot.
* The format for the collinear, spin-unpolarized case and the
non-collinear, spin-orbit case is:
E DOS(E) PDOS(E)
...
* The format for the collinear, spin-polarized case is:
E DOSup(E) DOSdw(E) PDOSup(E) PDOSdw(E)
...
* The format for the non-collinear, non spin-orbit case is:
E DOS(E) PDOSup(E) PDOSdw(E)
...
In the collinear case and the non-collinear, non spin-orbit case
projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
(one file per atomic wavefunction found in the pseudopotential file)
* The format for the collinear, spin-unpolarized case is:
E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E)
...
where LDOS = \sum m=1,2l+1 PDOS_m(E)
and PDOS_m(E) = projected DOS on atomic wfc with component m
* The format for the collinear, spin-polarized case and the
non-collinear, non spin-orbit case is as above with
two components for both LDOS(E) and PDOS_m(E)
In the non-collinear, spin-orbit case (i.e. if there is at least one
fully relativistic pseudopotential) wavefunctions are projected
onto eigenstates of the total angular-momentum.
Projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l_j),
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
and j is the value of the total angular momentum.
In this case the format is:
E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
...
If <a href="#kresolveddos">kresolveddos</a>=.true., the k-point index is prepended
to the formats above, e.g. (collinear, spin-unpolarized case)
ik E DOS(E) PDOS(E)
All DOS(E) are in states/eV plotted vs E in eV
</pre></blockquote>
</blockquote>
<blockquote>
<a name="idm100"><h4>Orbital Order</h4></a>
<blockquote><pre>
Order of m-components for each l in the output:
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
where phi is the azimuthal angle: x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
This is determined in file upflib/ylmr2.f90 that calculates spherical harmonics.
for l=1:
1 pz (m=0)
2 px (real combination of m=+/-1 with cosine)
3 py (real combination of m=+/-1 with sine)
for l=2:
1 dz2 (m=0)
2 dzx (real combination of m=+/-1 with cosine)
3 dzy (real combination of m=+/-1 with sine)
4 dx2-y2 (real combination of m=+/-2 with cosine)
5 dxy (real combination of m=+/-2 with sine)
</pre></blockquote>
</blockquote>
<blockquote>
<a name="idm102"><h4>Defining boxes for the Local DOS(E)</h4></a>
<blockquote><pre>
Boxes are specified using the variables <a href="#irmin">irmin</a> and <a href="#irmax">irmax</a>:
FFT grid points are included from irmin(j,n) to irmax(j,n)
for j=1,2,3 and n=1,...,<a href="#n_proj_boxes">n_proj_boxes</a>
<a href="#irmin">irmin</a> and <a href="#irmax">irmax</a> range from 1 to nr1 or nr2 or nr3
Values larger than nr1/2/3 or smaller than 1 are folded
to the unit cell.
If <a href="#irmax">irmax</a>&lt;<a href="#irmin">irmin</a> FFT grid points are included from 1 to irmax
and from irmin to nr1/2/3.
</pre></blockquote>
</blockquote>
<blockquote>
<a name="idm111"><h4>Important notices</h4></a>
<blockquote><pre>
The tetrahedron method is used if
- the input data file has been produced by pw.x using the option
occupations='tetrahedra', AND
- a value for degauss is not given as input to namelist &amp;projwfc
* Gaussian broadening is used in all other cases:
- if <a href="#degauss">degauss</a> is set to some value in namelist &amp;PROJWFC, that value
(and the optional value for ngauss) is used
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &amp;PROJWFC, the
value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> are read from the input data
file (they will be the same used in the pw.x calculations)
- if <a href="#degauss">degauss</a> is NOT set to any value in namelist &amp;PROJWFC, AND
there is no value of <a href="#degauss">degauss</a> and of <a href="#ngauss">ngauss</a> in the input data
file, <a href="#degauss">degauss</a>=<a href="#DeltaE">DeltaE</a> (in Ry) and <a href="#ngauss">ngauss</a>=0 will be used
Obsolete variables, ignored:
io_choice
smoothing
</pre></blockquote>
</blockquote>
</blockquote>
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<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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margin: 30 10 10 30;
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<title>bgw2pw.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:
bgw2pw.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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">&amp;INPUT_BGW2PW</a></p>
<blockquote>
<a href="#idm16">prefix</a> | <a href="#idm19">outdir</a> | <a href="#idm22">real_or_complex</a> | <a href="#idm27">wfng_flag</a> | <a href="#idm30">wfng_file</a> | <a href="#idm34">wfng_nband</a> | <a href="#idm38">rhog_flag</a> | <a href="#idm41">rhog_file</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of bgw2pw.x:</b>
Converts BerkeleyGW WFN and RHO files to the format of pw.x.
NO LONGER WORKING AFTER v.6.3.
This can be useful, for example, if you generate the plane waves
on top of the valence bands and want to diagonalize them in pw.x.
Look at the documentation for SAPO code in BerkeleyGW for more information.
bgw2pw.x reads common parameters from file <a href="#prefix">prefix</a>.save/data-file.xml and
writes files <a href="#prefix">prefix</a>.save/charge-density.dat (charge density in R-space),
<a href="#prefix">prefix</a>.save/gvectors.dat (G-vectors for charge density and potential),
<a href="#prefix">prefix</a>.save/K$n/eigenval.xml (eigenvalues and occupations for nth k-point),
<a href="#prefix">prefix</a>.save/K$n/evc.dat (wavefunctions in G-space for nth k-point), and
<a href="#prefix">prefix</a>.save/K$n/gkvectors.dat (G-vectors for nth k-point).
bgw2pw.x doesn't modify file <a href="#prefix">prefix</a>.save/data-file.xml so make changes to this
file manually (for example, you will need to change the number of bands if you
are using bgw2pw.x in conjunction with SAPO code in BerkeleyGW).
<b>Structure of the input data:</b>
============================
<b>&amp;INPUT_BGW2PW</b>
...
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm15"></a><a name="INPUT_BGW2PW"></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>INPUT_BGW2PW</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="idm16"></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; ">STRING</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; "> MANDATORY
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
prefix of files saved by program pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm19"></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; ">STRING</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;">
the scratch directory where the massive data-files are written
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm22"></a><a name="real_or_complex"></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; ">real_or_complex</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; "> 2
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
1 | 2
<b>1</b> for real flavor of BerkeleyGW (for systems with inversion symmetry and
time-reversal symmetry) or <b>2</b> for complex flavor of BerkeleyGW (for systems
without inversion symmetry and time-reversal symmetry)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm27"></a><a name="wfng_flag"></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; ">wfng_flag</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;">
read wavefunctions in G-space from BerkeleyGW WFN file
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm30"></a><a name="wfng_file"></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; ">wfng_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'WFN'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of BerkeleyGW WFN input file. Not used if <a href="#wfng_flag">wfng_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm34"></a><a name="wfng_nband"></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; ">wfng_nband</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 write (0 = all). Not used if <a href="#wfng_flag">wfng_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm38"></a><a name="rhog_flag"></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; ">rhog_flag</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;">
read charge density in G-space from BerkeleyGW RHO file
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm41"></a><a name="rhog_file"></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; ">rhog_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'RHO'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of BerkeleyGW RHO input file. Not used if <a href="#rhog_flag">rhog_flag</a> = .FALSE.
</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>
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<title>molecularpdos.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:
molecularpdos.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm9">&amp;INPUTMOPDOS</a></p>
<blockquote>
<a href="#idm11">xmlfile_full</a> | <a href="#idm12">xmlfile_part</a> | <a href="#idm14">i_atmwfc_beg_full</a> | <a href="#idm17">i_atmwfc_end_full</a> | <a href="#idm20">i_atmwfc_beg_part</a> | <a href="#idm23">i_atmwfc_end_part</a> | <a href="#idm26">i_bnd_beg_full</a> | <a href="#idm29">i_bnd_end_full</a> | <a href="#idm32">i_bnd_beg_part</a> | <a href="#idm35">i_bnd_end_part</a> | <a href="#idm38">fileout</a> | <a href="#idm41">ngauss</a> | <a href="#idm44">degauss</a> | <a href="#idm48">Emin</a> | <a href="#idm49">Emax</a> | <a href="#idm52">DeltaE</a> | <a href="#idm55">kresolveddos</a>
</blockquote>
<p><a href="#idm58">Notes</a></p>
<blockquote><a href="#idm59">Format of output files</a></blockquote>
<blockquote><a href="#idm61">Important notices</a></blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of molecularpdos.x:</b>
Takes the projections onto orthogonalized atomic wavefunctions
as computed by projwfc.x (see outdir/prefix.save/atomic_proj.xml)
to build an LCAO-like representation of the eigenvalues of a system
"full" and "part" of it (each should provide its own atomic_proj.xml file).
Then the eigenvectors of the full system are projected onto the ones
of the part. For example, to decompose the PDOS of an adsorbed molecule
into its molecular orbital, as determined by a gas-phase calculation.
Reference:
An explanation of the keywords and the implementation
is provided in Scientific Reports | 6:24603 (2016)
<a href="https://doi.org/10.1038/srep24603">DOI: 10.1038/srep24603</a> (Supp. Info).
<b>Structure of the input data:</b>
============================
<b>&amp;INPUTMOPDOS</b>
...
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm9"></a><a name="INPUTMOPDOS"></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>INPUTMOPDOS</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>
<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="idm11"></a><a name="xmlfile_full"></a>xmlfile_full, <a name="idm12"></a><a name="xmlfile_part"></a>xmlfile_part</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;">
xml files with atomic projections (produced by projwfc.x)
for the full system and its molecular part
</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="i_atmwfc_beg_full"></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; ">i_atmwfc_beg_full</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;">
first atomic wavefunction of the full system
considered for the projection
</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="i_atmwfc_end_full"></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; ">i_atmwfc_end_full</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., all atomic wavefunctions
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
last atomic wavefunction of the full system
considered for the projection
</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="i_atmwfc_beg_part"></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; ">i_atmwfc_beg_part</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;">
first atomic wavefunction of the molecular part
considered for the projection
</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="i_atmwfc_end_part"></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; ">i_atmwfc_end_part</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., all atomic wavefunctions
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
first atomic wavefunction of the molecular part
considered for the projection
</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="i_bnd_beg_full"></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; ">i_bnd_beg_full</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;">
first eigenstate of the full system to be taken
into account for the projection
</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="i_bnd_end_full"></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; ">i_bnd_end_full</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., all eigenstates
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
last eigenstate of the full system to be taken
into account for the projection
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm32"></a><a name="i_bnd_beg_part"></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; ">i_bnd_beg_part</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;">
first eigenstate of the molecular part to be taken
into account for the projection
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm35"></a><a name="i_bnd_end_part"></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; ">i_bnd_end_part</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., all eigenstates
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
last eigenstate of the molecular part to be taken
into account for the projection
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm38"></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; "> 'molecularpdos'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> prefix for output files containing molecular PDOS(E)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm41"></a><a name="ngauss"></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; ">ngauss</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;">
Type of gaussian broadening:
0 ... Simple Gaussian (default)
1 ... Methfessel-Paxton of order 1
-1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
-99 ... Fermi-Dirac function
</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="degauss"></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; ">degauss</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;"> gaussian broadening, Ry (not eV!)
</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="idm48"></a><a name="Emin"></a>Emin, <a name="idm49"></a><a name="Emax"></a>Emax</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; "> (band extrema)
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> min &amp; max energy (eV) for DOS plot
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm52"></a><a name="DeltaE"></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; ">DeltaE</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; "> 0.01
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> energy grid step (eV)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm55"></a><a name="kresolveddos"></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; ">kresolveddos</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 k-resolved DOS is computed: not summed over
all k-points but written as a function of the k-point index.
In this case all k-point weights are set to unity
</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>
<blockquote>
<a name="idm58"><h3>Notes</h3></a>
<blockquote>
<a name="idm59"><h4>Format of output files</h4></a>
<blockquote><pre>
Projections are written to standard output.
The molecular projected DOS is written to the file "fileout".mopdos.
* The format for the spin-unpolarized case is:
index_of_molecular_orbital E MOPDOS(E)
...
* The format for the collinear, spin-polarized case is:
index_of_molecular_orbital E MOPDOSup(E) MOPDOSdw(E)
...
The file "fileout".mopdos_tot contains the sum
over the molecular orbitals.
* The format for the spin-unpolarized case is:
E MOPDOS(E)
...
* The format for the collinear, spin-polarized case is:
E MOPDOSup(E) MOPDOSdw(E)
...
All DOS(E) are in states/eV plotted vs E in eV
</pre></blockquote>
</blockquote>
<blockquote>
<a name="idm61"><h4>Important notices</h4></a>
<blockquote><pre>
* The atomic wavefunctions identified by the ranges
i_atmwfc_beg_full:i_atmwfc_end_full (full system) and
i_atmwfc_beg_part:i_atmwfc_end_part (molecular part)
should correspond to the same atomic states. See the
header of the output of projwfc.x for more information.
* If using k-points, the same unit cell and the same
k-points should be used in computing the molecular part,
unless you really know what you are doing.
* The tetrahedron method is presently not implemented.
* Gaussian broadening is used in all cases
(with ngauss and degauss values from input).
</pre></blockquote>
</blockquote>
</blockquote>
</td></tr>
</table>
<small>
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<title>pw2bgw.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:
pw2bgw.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm8">&amp;INPUT_PW2BGW</a></p>
<blockquote>
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm15">real_or_complex</a> | <a href="#idm20">symm_type</a> | <a href="#idm29">wfng_flag</a> | <a href="#idm32">wfng_file</a> | <a href="#idm36">wfng_kgrid</a> | <a href="#idm39">wfng_nk1</a> | <a href="#idm43">wfng_nk2</a> | <a href="#idm47">wfng_nk3</a> | <a href="#idm51">wfng_dk1</a> | <a href="#idm55">wfng_dk2</a> | <a href="#idm59">wfng_dk3</a> | <a href="#idm63">wfng_occupation</a> | <a href="#idm66">wfng_nvmin</a> | <a href="#idm70">wfng_nvmax</a> | <a href="#idm74">rhog_flag</a> | <a href="#idm77">rhog_file</a> | <a href="#idm81">rhog_nvmin</a> | <a href="#idm86">rhog_nvmax</a> | <a href="#idm89">vxcg_flag</a> | <a href="#idm93">vxcg_file</a> | <a href="#idm98">vxc0_flag</a> | <a href="#idm101">vxc0_file</a> | <a href="#idm105">vxc_flag</a> | <a href="#idm108">vxc_file</a> | <a href="#idm112">vxc_integral</a> | <a href="#idm116">vxc_diag_nmin</a> | <a href="#idm120">vxc_diag_nmax</a> | <a href="#idm124">vxc_offdiag_nmin</a> | <a href="#idm128">vxc_offdiag_nmax</a> | <a href="#idm132">vxc_zero_rho_core</a> | <a href="#idm137">vscg_flag</a> | <a href="#idm140">vscg_file</a> | <a href="#idm144">vkbg_flag</a> | <a href="#idm147">vkbg_file</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of pw2bgw.x:</b>
Converts the output files produced by pw.x to the input files for BerkeleyGW.
You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW.
You cannot use "K_POINTS gamma" in a pw.x run for BerkeleyGW.
Use "K_POINTS { tpiba | automatic | crystal }" even for the
Gamma-point calculation.
It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal"
and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
package (see BerkeleyGW documentation for details).
You can also run a pw.x "nscf" calculation instead of "bands", but in this
case pw.x may generate more k-points than provided in the input file of pw.x.
If this is the case for your calculation you will get errors in BerkeleyGW.
Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including
the input files for pw.x and pw2bgw.x are distributed together with the
BerkeleyGW package.
<b>Structure of the input data:</b>
============================
<b>&amp;INPUT_PW2BGW</b>
...
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm8"></a><a name="INPUT_PW2BGW"></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>INPUT_PW2BGW</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="idm9"></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; ">STRING</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; "> MANDATORY
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
prefix of files saved by program pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm12"></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; ">STRING</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;">
the scratch directory where the massive data-files are written
</pre></blockquote></td></tr>
</table>
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<a name="idm15"></a><a name="real_or_complex"></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; ">real_or_complex</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; "> 2
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
1 | 2
<b>1</b> for real flavor of BerkeleyGW (for systems with inversion symmetry and
time-reversal symmetry) or <b>2</b> for complex flavor of BerkeleyGW (for systems
without inversion symmetry and time-reversal symmetry)
</pre></blockquote></td></tr>
</table>
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<a name="idm20"></a><a name="symm_type"></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; ">symm_type</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'cubic'
</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">'cubic'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">'hexagonal'</span></tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
</pre></dd>
</dl>
<pre style="margin-bottom: -1em;">
type of crystal system, <b>'cubic'</b> for space groups 1 ... 142 and 195 ... 230
and <b>'hexagonal'</b> for space groups 143 ... 194. Only used if ibrav = 0 in a
pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer
used (except in SAPO code in BerkeleyGW). You can use the default value for
all systems. Don't set to different values in different files for the same
system or you will get errors in BerkeleyGW.
</pre>
</blockquote></td></tr>
</table>
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<a name="idm29"></a><a name="wfng_flag"></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; ">wfng_flag</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;">
write wavefunctions in G-space to BerkeleyGW WFN file
</pre></blockquote></td></tr>
</table>
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<a name="idm32"></a><a name="wfng_file"></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; ">wfng_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'WFN'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of BerkeleyGW WFN output file. Not used if <a href="#wfng_flag">wfng_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm36"></a><a name="wfng_kgrid"></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; ">wfng_kgrid</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;">
overwrite k-grid parameters in BerkeleyGW WFN file.
If pw.x input file contains an explicit list of k-points,
the k-grid parameters in the output of pw.x will be set to zero.
Since sigma and absorption in BerkeleyGW both need to know the
k-grid dimensions, we patch these parameters into BerkeleyGW WFN file
</pre></blockquote></td></tr>
</table>
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<a name="idm39"></a><a name="wfng_nk1"></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; ">wfng_nk1</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 k-points along b_1 reciprocal lattice vector.
Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm43"></a><a name="wfng_nk2"></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; ">wfng_nk2</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 k-points along b_2 reciprocal lattice vector.
Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm47"></a><a name="wfng_nk3"></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; ">wfng_nk3</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 k-points along b_3 reciprocal lattice vector.
Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm51"></a><a name="wfng_dk1"></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; ">wfng_dk1</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;">
k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
along b_1 reciprocal lattice vector. Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm55"></a><a name="wfng_dk2"></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; ">wfng_dk2</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;">
k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
along b_2 reciprocal lattice vector. Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm59"></a><a name="wfng_dk3"></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; ">wfng_dk3</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;">
k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
along b_3 reciprocal lattice vector. Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm63"></a><a name="wfng_occupation"></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; ">wfng_occupation</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;">
overwrite occupations in BerkeleyGW WFN file
</pre></blockquote></td></tr>
</table>
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<a name="idm66"></a><a name="wfng_nvmin"></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; ">wfng_nvmin</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;">
index of the lowest occupied band (normally = 1).
Not used if <a href="#wfng_occupation">wfng_occupation</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm70"></a><a name="wfng_nvmax"></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; ">wfng_nvmax</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;">
index of the highest occupied band (normally = number of occupied bands).
Not used if <a href="#wfng_occupation">wfng_occupation</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm74"></a><a name="rhog_flag"></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; ">rhog_flag</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;">
write charge density in G-space to BerkeleyGW RHO file.
Only used for the GPP model in sigma code in BerkeleyGW
</pre></blockquote></td></tr>
</table>
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<a name="idm77"></a><a name="rhog_file"></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; ">rhog_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'RHO'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of BerkeleyGW RHO output file. Only used for the GPP model in sigma
code in BerkeleyGW. Not used if <a href="#rhog_flag">rhog_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm81"></a><a name="rhog_nvmin"></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; ">rhog_nvmin</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;">
index of the lowest band used for calculation of charge density. This is
needed if one wants to exclude semicore states from charge density used
for the GPP model in sigma code in BerkeleyGW. Make sure to include the
same k-points as in scf calculation. Self-consistent charge density is
used if rhog_nvmin = 0 and rhog_nvmax = 0. Not used if <a href="#rhog_flag">rhog_flag</a> = .FALSE.
<b>BEWARE:</b> this feature is highly experimental and may not work at all in
parallel, with pools, with spins, etc.
</pre></blockquote></td></tr>
</table>
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<a name="idm86"></a><a name="rhog_nvmax"></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; ">rhog_nvmax</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;">
index of the highest band used for calculation of charge density. See
description of rhog_nvmin for more details
</pre></blockquote></td></tr>
</table>
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<a name="idm89"></a><a name="vxcg_flag"></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; ">vxcg_flag</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;">
write local part of exchange-correlation potential in G-space to
BerkeleyGW VXC file. Only used in sigma code in BerkeleyGW, it is
recommended to use <a href="#vxc_flag">vxc_flag</a> instead
</pre></blockquote></td></tr>
</table>
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<a name="idm93"></a><a name="vxcg_file"></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; ">vxcg_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'VXC'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of BerkeleyGW VXC output file. Only used in sigma code in BerkeleyGW,
it is recommended to use <a href="#vxc_flag">vxc_flag</a> instead. Not used if <a href="#vxcg_flag">vxcg_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
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<a name="idm98"></a><a name="vxc0_flag"></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; ">vxc0_flag</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;">
write Vxc(G = 0) to text file. Only for testing, not required for BerkeleyGW
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm101"></a><a name="vxc0_file"></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; ">vxc0_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'vxc0.dat'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of output text file for Vxc(G = 0). Only for testing, not required for
BerkeleyGW. Not used if <a href="#vxc0_flag">vxc0_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm105"></a><a name="vxc_flag"></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; ">vxc_flag</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;">
write matrix elements of exchange-correlation potential to text file.
Only used in sigma code in BerkeleyGW
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm108"></a><a name="vxc_file"></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; ">vxc_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'vxc.dat'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of output text file for Vxc matrix elements. Only used in sigma code
in BerkeleyGW. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm112"></a><a name="vxc_integral"></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; ">vxc_integral</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'g'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
'g' | 'r'
'g' to compute matrix elements of exchange-correlation potential in G-space.
'r' to compute matrix elements of the local part of exchange-correlation
potential in R-space. It is recommended to use 'g'. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm116"></a><a name="vxc_diag_nmin"></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; ">vxc_diag_nmin</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;">
minimum band index for diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm120"></a><a name="vxc_diag_nmax"></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; ">vxc_diag_nmax</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;">
maximum band index for diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm124"></a><a name="vxc_offdiag_nmin"></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; ">vxc_offdiag_nmin</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;">
minimum band index for off-diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm128"></a><a name="vxc_offdiag_nmax"></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; ">vxc_offdiag_nmax</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;">
maximum band index for off-diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm132"></a><a name="vxc_zero_rho_core"></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; ">vxc_zero_rho_core</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 to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
exchange-correlation potential. This flag has no effect for pseudopotentials
without NLCC.
<b>BEWARE:</b> setting <a href="#vxc_zero_rho_core">vxc_zero_rho_core</a> to .FALSE. will produce
incorrect results. This functionality is only included for testing purposes
and is not meant to be used in a production environment
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm137"></a><a name="vscg_flag"></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; ">vscg_flag</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;">
write local part of self-consistent potential in G-space to
BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm140"></a><a name="vscg_file"></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; ">vscg_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'VSC'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW.
Not used if <a href="#vscg_flag">vscg_flag</a> = .FALSE.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm144"></a><a name="vkbg_flag"></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; ">vkbg_flag</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;">
write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file.
Only used in SAPO code in BerkeleyGW
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm147"></a><a name="vkbg_file"></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; ">vkbg_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'VKB'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW.
Not used if <a href="#vkbg_flag">vkbg_flag</a> = .FALSE.
</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 Dec 15 09:55:22 CET 2023.
</small>
</body>
</html>

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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;
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h2 {
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h3 {
font-size:16px;
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pre, tt, code {
font-size:14px;
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.syntax, .syntax table {
font-size:14px;
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color: #008000;
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}
</style>
<title>pw2gw.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:
pw2gw.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm8">&amp;INPUTPP</a></p>
<blockquote>
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm15">what</a> | <a href="#idm18">qplda</a> | <a href="#idm21">vxcdiag</a> | <a href="#idm24">vkb</a> | <a href="#idm27">Emin</a> | <a href="#idm30">Emax</a> | <a href="#idm33">DeltaE</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of pw2gw.x:</b>
Optical properties in single-particle approach (Fermi Golden Rule).
Interface with GW and excitonic codes.
The code computes and writes ("matrixelements" file) the optical matrix elemenents in the
dipole approximation.
The code computes the imaginary part of the dielectric tensor xx, yy and zz ("epsX.dat", "epsY.dat",
"epsZ.dat") and the average ("epsTOT.dat")
<b>Structure of the input data:</b>
============================
<b>&amp;INPUTPP</b>
...
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm8"></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="idm9"></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; ">STRING</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; "> MANDATORY
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
the first part of the name of all the file written by the code
should be equal to the value given in the main calculations.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm12"></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; ">STRING</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;">
the scratch directory where the massive data-files are written
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm15"></a><a name="what"></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; ">what</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> "gw"
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
"gw" : Calculate dipole optical matrix elements (use for norm-conserving pseudopotentials)
and imaginary part of the dielectric function.
"gmaps": write g-maps for each processor in a file "fort.'100 + processor number'"
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm18"></a><a name="qplda"></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; ">qplda</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. write the interface file "QPLDA" to GW and BSE codes (chisig, dpforexc).
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm21"></a><a name="vxcdiag"></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; ">vxcdiag</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. calculates the expectation value of the exchange and correlation potential
on all the Kohn-Sham states and write it into the "vxcdiag.dat" file.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm24"></a><a name="vkb"></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; ">vkb</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 Kleyman-Bylander projectors to write additional informatio into fort.15 file
(Still in development)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm27"></a><a name="Emin"></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; ">Emin</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;">
Starting photon energy for which the dielectric function is calculated (in eV)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm30"></a><a name="Emax"></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; ">Emax</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; "> 30.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Highest photon energy for which the dielectric function is calculated (in eV)
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm33"></a><a name="DeltaE"></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; ">DeltaE</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; "> 0.05
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Energy step with which the dielectric function is calculated (in eV)
</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 Dec 15 09:55:22 CET 2023.
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</html>

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<title>pw2wannier90.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:
pw2wannier90.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</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="#idm8">&amp;INPUTPP</a></p>
<blockquote>
<a href="#idm9">prefix</a> | <a href="#idm11">outdir</a> | <a href="#idm15">seedname</a> | <a href="#idm18">spin_component</a> | <a href="#idm21">wan_mode</a> | <a href="#idm24">write_unk</a> | <a href="#idm27">reduce_unk</a> | <a href="#idm32">reduce_unk_factor</a> | <a href="#idm39">wvfn_formatted</a> | <a href="#idm43">write_amn</a> | <a href="#idm46">scdm_proj</a> | <a href="#idm49">scdm_entanglement</a> | <a href="#idm52">scdm_mu</a> | <a href="#idm55">scdm_sigma</a> | <a href="#idm58">atom_proj</a> | <a href="#idm61">atom_proj_exclude</a> | <a href="#idm65">atom_proj_ext</a> | <a href="#idm70">atom_proj_dir</a> | <a href="#idm73">atom_proj_ortho</a> | <a href="#idm77">write_mmn</a> | <a href="#idm80">write_spn</a> | <a href="#idm83">spn_formatted</a> | <a href="#idm87">write_uHu</a> | <a href="#idm90">uHu_formatted</a> | <a href="#idm94">write_uIu</a> | <a href="#idm97">uIu_formatted</a> | <a href="#idm101">write_sHu</a> | <a href="#idm104">sHu_formatted</a> | <a href="#idm108">write_sIu</a> | <a href="#idm111">sIu_formatted</a> | <a href="#idm115">write_unkg</a> | <a href="#idm118">irr_bz</a> | <a href="#idm121">write_dmn</a> | <a href="#idm124">read_sym</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Purpose of pw2wannier90.x:</b>
Interface with wannier90 code to construct maximally localized Wannier functions.
The code reads the nnkp file which is generated by the wannier90.x postprocessing run,
(wannier90.x -pp seedname). Then, it computes and writes initial projection,
overlap matrices, energy eigenvalues, and several other quantities that are used by
the wannier90 code.
<b>Structure of the input data:</b>
============================
<b>&amp;INPUTPP</b>
...
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm8"></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="idm9"></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 align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
prefix of files saved by program pw.x
</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="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;
current directory ('./') otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
directory containing the input data, i.e. the same as in pw.x
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm15"></a><a name="seedname"></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; ">seedname</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'wannier'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Seedname for the wannier90 calculation.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm18"></a><a name="spin_component"></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; ">spin_component</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'none'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Spin component.
'up': spin up for collinear spin calculation
'down': spin down for collinear spin calculation
'none': for no-spin or non-collinear calculation
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm21"></a><a name="wan_mode"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wan_mode</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'standalone'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
'standalone': for standalone execution of wannier90
'library': for wannier90 library mode
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm24"></a><a name="write_unk"></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; ">write_unk</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. write the periodic part of the Bloch functions in real space for plotting
the Wannier functions in wannier90.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm27"></a><a name="reduce_unk"></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_unk</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. reduce file-size (and resolution) of the real-space Bloch functions
by a factor of <a href="#reduce_unk_factor">reduce_unk_factor</a> along each direction.
Only relevant if <a href="#write_unk">write_unk</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm32"></a><a name="reduce_unk_factor"></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_unk_factor</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 if <a href="#reduce_unk">reduce_unk</a> = .FALSE., 2 if <a href="#reduce_unk">reduce_unk</a> = .TRUE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The reduction factor per direction for <a href="#reduce_unk">reduce_unk</a>. Default 2 means a reduction
of 2x2x2 = 8 of the total number of grid points.
Only relevant if <a href="#write_unk">write_unk</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm39"></a><a name="wvfn_formatted"></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; ">wvfn_formatted</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. write the wavefunctions in Fortran formatted form.
Only relevant if <a href="#write_unk">write_unk</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm43"></a><a name="write_amn"></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; ">write_amn</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 to .false. if A(k) is not required.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm46"></a><a name="scdm_proj"></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; ">scdm_proj</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;">
Set to .true. to compute amn using the SCDM projection.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm49"></a><a name="scdm_entanglement"></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; ">scdm_entanglement</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'isolated'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
'isolated': use SCDM for isolated bands.
'erfc': use erfc function as the SCDM occupation for entanglement bands.
'gaussian': use gaussian function as the SCDM occupation for entanglement bands.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm52"></a><a name="scdm_mu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">scdm_mu</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;">
Set to the chemical potential for the SCDM occupation.
Only relevant if <a href="#scdm_entanglement">scdm_entanglement</a> = 'erfc' or 'gaussian'.
</pre></blockquote></td></tr>
</table>
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<a name="idm55"></a><a name="scdm_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; ">scdm_sigma</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;">
Set to the smearing for the SCDM occupation.
Only relevant if <a href="#scdm_entanglement">scdm_entanglement</a> = 'erfc' or 'gaussian'.
</pre></blockquote></td></tr>
</table>
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<a name="idm58"></a><a name="atom_proj"></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; ">atom_proj</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;">
Set to .true. to compute amn using the pseudo-atomic wavefunctions
from pseudopotentials as the initial projection.
</pre></blockquote></td></tr>
</table>
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<a name="idm61"></a><a name="atom_proj_exclude"></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_proj_exclude(i), i=1,n_exclude_proj</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; "> empty
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Set to the index of the pseudo-atomic wavefunctions to be excluded
from the initial projection. This is useful for excluding the
semicore states from the initial projection.
Only relevant if <a href="#atom_proj">atom_proj</a> = .true.
</pre></blockquote></td></tr>
</table>
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<a name="idm65"></a><a name="atom_proj_ext"></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; ">atom_proj_ext</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;">
Set to .true. to use the external pseudo-atomic wavefunctions
from the files stored in <a href="#atom_proj_dir">atom_proj_dir</a> as the initial projection.
Only relevant if <a href="#atom_proj">atom_proj</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm70"></a><a name="atom_proj_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; ">atom_proj_dir</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;">
Set to the directory containing the external pseudo-atomic wavefunctions.
The file names should be of the form SPECIES.dat, where SPECIES is the
species name of the atom.
For more details, see the wannier90 user guide and examples.
Only relevant if <a href="#atom_proj_ext">atom_proj_ext</a> = .true.
</pre></blockquote></td></tr>
</table>
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<a name="idm73"></a><a name="atom_proj_ortho"></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; ">atom_proj_ortho</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 to .true. to orthonormalize the pseudo-atomic wavefunctions
before computing the inner product between Bloch states and
the pseudo-atomic wavefunctions.
It is recommended to keep this to .true., set it to .false. only
if you know what you are doing.
Only relevant if <a href="#atom_proj">atom_proj</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm77"></a><a name="write_mmn"></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; ">write_mmn</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 to .false. if M(k,b) is not required.
</pre></blockquote></td></tr>
</table>
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<a name="idm80"></a><a name="write_spn"></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; ">write_spn</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;">
Set to .true. to write out the matrix elements of spin operator
S between Bloch states (non-collinear spin calculation only).
</pre></blockquote></td></tr>
</table>
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<a name="idm83"></a><a name="spn_formatted"></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; ">spn_formatted</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;">
Set to .true. to write spn data as a formatted file.
Only relevant if <a href="#write_spn">write_spn</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm87"></a><a name="write_uHu"></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; ">write_uHu</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;">
Set to .true. to write out the matrix elements of
&lt; unk+b1 | Hk | umk+b2 &gt;.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm90"></a><a name="uHu_formatted"></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; ">uHu_formatted</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;">
Set to .true. to write uHu data as a Fortran formatted file.
Only relevant if <a href="#write_uHu">write_uHu</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm94"></a><a name="write_uIu"></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; ">write_uIu</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;">
Set to .true. to write out the matrix elements of
&lt; unk+b1 | umk+b2 &gt;.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm97"></a><a name="uIu_formatted"></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; ">uIu_formatted</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;">
Set to .true. to write uIu data as a Fortran formatted file.
Only relevant if <a href="#write_uIu">write_uIu</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm101"></a><a name="write_sHu"></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; ">write_sHu</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;">
Set to .true. to write out the matrix elements of
&lt; unk | s H | umk+b &gt;, which is used in the Ryoo's method
to compute spin Hall conductivity. For more details, see the
wannier90 user guide and examples.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm104"></a><a name="sHu_formatted"></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; ">sHu_formatted</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;">
Set to .true. to write sHu data as a Fortran formatted file.
Only relevant if <a href="#write_sHu">write_sHu</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm108"></a><a name="write_sIu"></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; ">write_sIu</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;">
Set to .true. to write out the matrix elements of
&lt; unk | s | umk+b &gt;, which is used in the Ryoo's method
to compute spin Hall conductivity. For more details, see the
wannier90 user guide and examples.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm111"></a><a name="sIu_formatted"></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; ">sIu_formatted</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;">
Set to .true. to write sIu data as a Fortran formatted file.
Only relevant if <a href="#write_sIu">write_sIu</a> = .true.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm115"></a><a name="write_unkg"></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; ">write_unkg</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;">
Set to .true. to write the first few Fourier components of the
periodic parts of the Bloch functions.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm118"></a><a name="irr_bz"></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; ">irr_bz</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;">
Set to .true. to use irreducible BZ for computing amn/mmn/eig
files. To differentiate from the standard full BZ case, the
files will use the extension names iamn/immn/ieig, respectively.
For more details, see the wannier90 user guide and examples.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm121"></a><a name="write_dmn"></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; ">write_dmn</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;">
Set to .true. to construct symmetry-adapted Wannier functions.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm124"></a><a name="read_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; ">read_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; "> .FALSE.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Set to .true. to customize symmetry operations to be used in symmetry-adapted mode.
When read_sym = .true., an additional input seedname.sym is required.
Only relevant if <a href="#write_dmn">write_dmn</a> = .true.
</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 Wed Feb 21 13:53:11 CET 2024.
</small>
</body>
</html>

1
PP/Doc/Makefile
View File

@ -9,7 +9,6 @@ HTMLS = INPUT_BAND_INTERPOLATION.html \
INPUT_bgw2pw.html \
INPUT_D3HESS.html \
INPUT_DOS.html \
INPUT_IMPORTEXPORT_BINARY.html \
INPUT_molecularpdos.html \
INPUT_OSCDFT_ET.html \
INPUT_OSCDFT_PP.html \

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Poor-man pw.x parallel launcher. Usage (for mpirun):
mpirun -np Np manypw.x -ni Ni [other options]
or whatever is appropriate for your parallel environment
Starts Ni pw.x instances each running on Np/Ni processors
Each pw.x instances:
* reads input data from from pw_N.in, N=0,..,,Ni-1 if no input
file is specified via the -i option; from "input_file"_N
if command-line options -i "input_file" is specified
* You can change the number of the first index with the
environment variable FIRST_IMAGE_INDEX, i.e. if you set
export FIRST_IMAGE_INDEX=N_first
then images will go from N_first N_first+Ni-1
* saves temporary and final data to "outdir"_N/ directory
(or to tmp_N/ if outdir='./')
* writes output to pw_N.out in the current directory if no input
file is specified via the -i option; to "input_file"_N.out
if command-line options -i "input_file" is specified

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*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: pw.x with OS-CDFT / PWscf / Quantum ESPRESSO (version: 7.3.1)
------------------------------------------------------------------------
:::: ABOUT
OS-CDFT allows control of the oxidation state of a transition metal element by
constraining the occupation numbers.
For information on the method, see ""://doi.org/10.1021/acs.jctc.9b00281
C. Ku, P. H. L. Sit, J. Chem. Theory Comput. 2019, 15, 9, 4781-4789
:::: COMPILATION
Using autoconf:
./configure ...
nano make.inc # append -D__OSCDFT into DFLAGS = ... (or MANUAL_DFLAGS = ...)
make pw pp ...
Using cmake:
cmake -DQE_ENABLE_OSCDFT=ON ... <path-to-qe-source>
make pw pp ...
:::: USAGE
Requires oscdft.in file, described below, in the same directory as where the pw.x command is ran.
pw.x -inp <input-file> -oscdft ...
Input data format: { } = optional, [ ] = it depends, | = or
Structure of the oscdft.in file:
===============================================================================
&OSCDFT
...
/
TARGET_OCCUPATION_NUMBERS
see "TARGET_OCCUPATION_NUMBERS"
[ GAMMA_VAL
gamma_val(1)
...
gamma_val(n_oscdft) ]
========================================================================
NAMELIST: &OSCDFT
+--------------------------------------------------------------------
Variable: n_oscdft
Type: INTEGER
Status: REQUIRED
Description: Number of entries of the "TARGET_OCCUPATION_NUMBERS" card.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: get_ground_state_first
Type: LOGICAL
Default: .FALSE.
Description: If .TRUE., perform an scf calculation to convergence before applying constraint.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: warm_up_niter
Type: INTEGER
Default: 0
Description: Runs warm_up_niter scf iterations first before applying constraint.
If "get_ground_state_first" is .TRUE. then scf convergence is achieved first
before running "warm_up_niter" scf iterations without applying the constraints.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: convergence_type
Type: CHARACTER
Default: 'gradient'
Description:
The variable that is checked for convergence with the convergence threshold.
'multipliers' :
Converges when the change in multipliers between iterations
is less than the threshold.
'gradient' :
Converges when (occupation number - target occupation number)
is less than the threshold.
'energy' :
Converges when the change in total energy between iterations
is less than the threshold.
'always_false' :
Never converges (for debugging).
'always_true' :
Always converges (for debugging).
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: iteration_type
Type: INTEGER
Status: REQUIRED
Description:
Order of charge density and OS-CDFT multipliers optimizations.
0 :
OS-CDFT multipliers optimization is a micro-iteration inside
the charge density iteration. The convergence threshold of the
OS-CDFT multipliers iterations can be set to start loose at
"max_conv_thr" and gradually tighten to a minimum of "min_conv_thr"
by multiplying the threshold with "conv_thr_multiplier" after
every successful OS-CDFT multipliers iteration. A final
convergence threshold of "final_conv_thr" can also be set
to prevent the charge density iteration from converging when
the OS-CDFT convergence test is larger than "final_conv_thr".
1 :
Charge density optimization is a micro-iteration inside the
OS-CDFT multiplier optimization. The convergence threshold of
the OS-CDFT multipliers is set by "max_conv_thr".
"min_conv_thr", "conv_thr_multiplier", and "final_conv_thr" are
ignored.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: optimization_method
Type: CHARACTER
Default: 'gradient descent'
Description:
Method to update the OS-CDFT multipliers.
'gradient descent' :
multipliers -= "min_gamma_n"
* (occupation number - target occupation number)
'gradient descent2' :
multipliers -= "gamma_val" * "min_gamma_n"
* (occupation number - target occupation number)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: array_convergence_func
Type: CHARACTER
Default: 'maxval'
Description:
Specify the method of multiple values to scalar for convergence test
when "convergence_type" is either 'gradient' or 'multipliers'.
'maxval' :
Takes the maximum of the "convergence_type" before comparing with
threshold.
'norm' :
Takes the root sum squared of the "convergence_type" before
comparing with threshold.
'rms' :
Takes the root mean squared of the "convergence_type" before
comparing with threshold.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: max_conv_thr
Type: DOUBLE
Default: 1.D-1
Description: If "iteration_type" is 0, this is the starting convergence threshold.
If "iteration_type" is 1, this is the convergence threshold.
See "iteration_type" for more explanations.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: min_conv_thr
Type: DOUBLE
Default: 1.D-3
Description: If "iteration_type" is 0, this is the minimum convergence threshold.
If "iteration_type" is 1, this is ignored.
See "iteration_type" for more explanations.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: final_conv_thr
Type: DOUBLE
Default: -1.D0
Description: If "iteration_type" is 0 and "final_conv_thr" > 0.D0, the charge density
convergence is prevented when the OS-CDFT convergence test is
larger than "final_conv_thr". Otherwise, this is ignored.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: conv_thr_multiplier
Type: DOUBLE
Default: 0.5D0
Description: If "iteration_type" is 0, see "iteration_type" for explanations.
Otherwise, this is ignored.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: print_occupation_matrix
Type: LOGICAL
Default: .FALSE.
Description: If .TRUE., prints the occupation matrices.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: print_occupation_eigenvectors
Type: LOGICAL
Default: .FALSE.
Description: If .TRUE., prints the occupation eigenvectors.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: min_gamma_n
Type: DOUBLE
Default: 1.D0
Description: Learning rate of optimizations. See "optimization_method".
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: has_min_multiplier
Type: LOGICAL
Default: .FALSE.
Description: If .TRUE., sets the minimum value of the OS-CDFT multipliers
to "min_multiplier".
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: min_multiplier
Type: DOUBLE
Status: REQUIRED if "has_min_multiplier" is .TRUE.
Description: Minimum value of the OS-CDFT multipliers.
Enabled using "has_min_multiplier"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: has_max_multiplier
Type: LOGICAL
Default: .FALSE.
Description: If .TRUE., sets the maximum value of the OS-CDFT multipliers
to "max_multiplier".
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: max_multiplier
Type: DOUBLE
Status: REQUIRED if "has_max_multiplier" is .TRUE.
Description: Maximum value of the OS-CDFT multipliers.
Enabled using "has_max_multiplier"
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: miniter
Type: INTEGER
Default: 0
Description: Minimum OS-CDFT iterations.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: maxiter
Type: INTEGER
Default: 0
Description: Maximum OS-CDFT iterations.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: swapping_technique
Type: CHARACTER
Default: 'none'
Description:
See ""://doi.org/10.1021/acs.jctc.9b00281
'none' :
No swapping technique.
Always chooses the occupation number in ascending order.
'permute' :
Chooses the occupation number associated with the
occupation eigenvector that is most similar compared
to previous iteration (using dot product)
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: print_debug
Type: LOGICAL
Default: .FALSE.
Description: If .TRUE., prints additional debug informations.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: orthogonalize_swfc
Type: LOGICAL
Default: .FALSE.
Description: If .TRUE., uses Lowdin orthogonalized atomic orbitals.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: normalize_swfc
Type: LOGICAL
Default: .FALSE.
Description: If .TRUE., uses Lowdin normalized atomic orbitals.
Atomic orbitals are not orthogonalized in this case.
+--------------------------------------------------------------------
===END OF NAMELIST======================================================
========================================================================
CARD: TARGET_OCCUPATION_NUMBERS
SPECIFIES THE OS-CDFT CONSTRAINT TO APPLY.
ALSO ALLOWS PRINTING OF OCCUPATION MATRIX WITHOUT APPLYING OS-CDFT CONSTRAINTS.
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
TARGET_OCCUPATION_NUMBERS
applied(1) spin(1) orbital_desc(1) [ constr_idx(1) target(1) start_mul(1) { start_index(1) } ]
applied(2) spin(2) orbital_desc(2) [ constr_idx(2) target(2) start_mul(2) { start_index(2) } ]
. . .
applied(n_oscdft) spin(n_oscdft) orbital_desc(n_oscdft) [ constr_idx(n_oscdft) target(n_oscdft) start_mul(n_oscdft) { start_index(n_oscdft) } ]
/////////////////////////////////////////
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Variable: applied
Type: CHARACTER
Status: REQUIRED
Description:
T :
Applies a constraint.
"spin", "orbital_desc", "constr_idx", "target",
and "start_mul" are requried.
"spin" is optional.
F :
Just prints the occupation number.
Only "spin" and "orbital_desc" are requried.
Others are ignored.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: spin
Type: CHARACTER
Status: REQUIRED
Description:
1, UP :
Spin up channel
2, DOWN :
Spin down channel
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: orbital_desc
Type: CHARACTER
Status: REQUIRED
Description: Orbitals included in the occupation number
Syntax of the orbital descriptor:
atom_index(manifold...)...
Where:
atom_index = atom index in the order of ATOMIC_POSITIONS
manifold = principal and azimuthal quantum numbers
(can specify more than one manifolds)
(eg. 3d, 2s2p)
Examples:
5(3d) describes a 5x5 occupation matrix which includes:
- 3d orbital of atom 5.
3(2s2p) describes a 4x4 occupation matrix which includes:
- 2s orbital of atom 3.
- 2p orbital of atom 3.
Additional notes: See ADDITIONAL NOTES below.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: constr_idx
Type: VARIOUS
Status: REQUIRED if "applied"(I) == T
Description: Specifies how the constraint is applied:
To apply a constraint on an occupation number:
Write the index of the occupation numbers, sorted in ascending order,
where the OS-CDFT constraint is applied.
See "swapping_technique".
Example:
Apply a constraint to the 5th spin-up occupation number of
the 3d orbital of atom 2 to a target of 0.9
&OSCDFT
n_oscdft=1
...
/
TARGET_OCCUPATION_NUMBERS
T UP 2(3d) 5 0.9 0.0
To apply a constraint on the trace of the occupation matrix:
Write trace for this variable.
"swapping_technique" is ignored when this is used.
Example:
Apply a constraint to the trace of the spin-up occupation number of
the 3d orbital of atom 2 to a target of 3.2
&OSCDFT
n_oscdft=1
...
/
TARGET_OCCUPATION_NUMBERS
T UP 2(3d) trace 3.2 0.0
To apply a cosntraint on the sum of occupation numbers:
sum number orbital_index row_index(1) ... row_index(number-1)
Applies constraint on orbital_index-th occupation number
of the occupation matrix.
However, the occupation number inputted to the optimization subroutines
is the sum of this orbital index along with the occupation number of
row_index(1) ... row_index(number-1)
"swapping_technique" is ignored when this is used.
Example:
Apply a constraint to the sum of the 3rd, 4th, and 5th
occupation numbers of the 3d orbital of atom 2 to a target of 2.8
&OSCDFT
n_oscdft=3
...
/
TARGET_OCCUPATION_NUMBERS
T UP 2(3d) sum 3 3 2 3 2.8 0.0
T UP 2(3d) sum 3 4 1 3 2.8 0.0
T UP 2(3d) sum 3 5 1 2 2.8 0.0
Explanation:
Row 1: Applies constraint to 3rd occupation number. However, the multiplier is
optimized until the sum of the 3rd occupation number, along with the
occupation numbers of row 2 and row 3 of the "TARGET_OCCUPATION_NUMBERS"
card equals 2.8
Row 2: Applies constraint to 4th occupation number. However, the multiplier is
optimized until the sum of the 4th occupation number, along with the
occupation numbers of row 1 and row 3 of the "TARGET_OCCUPATION_NUMBERS"
card equals 2.8
Row 3: Applies constraint to 5th occupation number. However, the multiplier is
optimized until the sum of the 5th occupation number, along with the
occupation numbers of row 1 and row 2 of the "TARGET_OCCUPATION_NUMBERS"
card equals 2.8
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: target
Type: DOUBLE
Status: REQUIRED if "applied"(I) == T
Description: The target occupation number for the constraint.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: start_mul
Type: DOUBLE
Status: REQUIRED if "applied"(I) == T
Description: Starting value of the multiplier.
For normal operations, set this to 0.D0.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: start_index
Type: INTEGER
Default: 1
Description: If "iteration_type" is 0, delays the application of this
row of OS-CDFT constraint until the rest of the constraint is
converged. Otherwise, this is ignored.
Example ("n_oscdft" = 4):
TARGET_OCCUPATION_NUMBERS
T UP 3(3d) 5 0.9 0.0 1
T UP 4(3d) 5 0.9 0.0 1
T UP 5(3d) 5 0.9 0.0 2
T UP 6(3d) 5 0.9 0.0 3
The constraints on atom 3 and 4 are applied first until convergence.
Then, the constraints on atom 3, 4, and 5 are applied until convergence.
Finally, the constraints on atom 3, 4, 5, and 6 are applied until convergence.
+--------------------------------------------------------------------
===END OF CARD==========================================================
========================================================================
CARD: GAMMA_VAL
CONDITIONAL CARD, USED ONLY IF "OPTIMIZATION_METHOD" == 'GRADIENT DESCENT2', IGNORED OTHERWISE !
/////////////////////////////////////////
// Syntax: //
/////////////////////////////////////////
GAMMA_VAL
gamma_val(1)
gamma_val(2)
. . .
gamma_val(n_oscdft)
/////////////////////////////////////////
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Variable: gamma_val
Type: DOUBLE
Status: REQUIRED if "optimization_method" == 'gradient descent2'
Description: This sets the learning rate for each multipliers,
allowing different learning rate for each multipliers.
See "optimization_method" for more details.
+--------------------------------------------------------------------
===END OF CARD==========================================================
:::: ADDITIONAL NOTES
1. The default values are the recommeded options for "convergence_type"
and "array_convergence_func"
2. When using diagonalization='davidson', OS-CDFT may fail with
'S matrix not positive definite' as an error. When that occurs,
use diagonalization='cg'.
3. Use "iteration_type"=0 for most cases. "iteration_type"=0 is faster,
due to the ability to gradually tighten the convergence threshold.
However, "iteration_type"=1 is more robust.
4. "orbital_desc" in the "TARGET_OCCUPATION_NUMBERS" card:
While one "orbital_desc" can be composed of multiple atoms,
the occupation number may not be accurate.
For example, 5(3d)6(2s2p) will be accepted, however the
atomic wavefunction of atom 5 and atom 6 may not be orthogonal.
(unless "orthogonalize_swfc" is .true.)
:::: ADDITIONAL EXAMPLES FOR TARGET_OCCUPATION_NUMBERS
Input File:
&OSCDFT
n_oscdft=2
...
/
TARGET_OCCUPATION_NUMBERS
T UP 5(3d) 5 0.9075202 0.0
F DOWN 5(3d)
Explanations:
Row 1: Apply a constraint on the 5th spin-up occupation number of the
3d orbital of atom 5 to a target of 0.9075202
Row 2: Print the occupation numbers of the spin-down occupation numbers
of the 3d orbital of atom 5
Input File:
&OSCDFT
n_oscdft=2
...
/
TARGET_OCCUPATION_NUMBERS
F UP 1(3d)
T DOWN 1(3d) 5 0.9369434 0.0
F UP 2(3d)
T DOWN 2(3d) 5 0.261727 0.0
Explanations:
Row 1: Print the occupation numbers of the spin-up occupation numbers of the
3d orbital of atom 1
Row 2: Apply a constraint on the 5th spin-down occupation number of the
3d orbital of atom 1 to a target of 0.9369434
Row 3: Print the occupation numbers of the spin-up occupation numbers of the
3d orbital of atom 2
Row 4: Apply a constraint on the 5th spin-down occupation number of the
3d orbital of atom 2 to a target of 0.261727
Input File:
&OSCDFT
n_oscdft=7
...
/
TARGET_OCCUPATION_NUMBERS
T UP 9(3d) sum 4 2 2 3 4 4.0135939 0.0
T UP 9(3d) sum 4 3 1 3 4 4.0135939 0.0
T UP 9(3d) sum 4 4 1 2 4 4.0135939 0.0
T UP 9(3d) sum 4 5 1 2 3 4.0135939 0.0
F DOWN 9(3d)
F UP 16(3d)
F DOWN 16(3d)
Explanations:
Row 1-4: Apply a constraint on the sum of the 2nd, 3rd, 4th, and 5th spin-up
occupation number of the 3d orbital of atom 9 to a target of 4.0135939
Row 5 : Print the occupation numbers of the spin-down occupation numbers of the
3d orbital of atom 9
Row 6 : Print the occupation numbers of the spin-up occupation numbers of the
3d orbital of atom 16
Row 7 : Print the occupation numbers of the spin-down occupation numbers of the
3d orbital of atom 16
Input File:
&OSCDFT
n_oscdft=7
...
/
TARGET_OCCUPATION_NUMBERS
F UP 9(3d)
F DOWN 9(3d)
T UP 16(3d) sum 4 2 4 5 6 4.0135939 0.0
T UP 16(3d) sum 4 3 3 5 6 4.0135939 0.0
T UP 16(3d) sum 4 4 3 4 6 4.0135939 0.0
T UP 16(3d) sum 4 5 3 4 5 4.0135939 0.0
F DOWN 16(3d)
Explanations:
Row 1 : Print the occupation numbers of the spin-up occupation numbers of the
3d orbital of atom 9
Row 2 : Print the occupation numbers of the spin-down occupation numbers of the
3d orbital of atom 9
Row 3-6: Apply a constraint on the sum of the 2nd, 3rd, 4th, and 5th spin-up
occupation number of the 3d orbital of atom 16 to a target of 4.0135939
Row 7 : Print the occupation numbers of the spin-down occupation numbers of the
3d orbital of atom 16
Input File:
&OSCDFT
n_oscdft=7
...
/
TARGET_OCCUPATION_NUMBERS
T UP 39(3d) sum 4 2 2 3 4 4.0135939 0.0
T UP 39(3d) sum 4 3 1 3 4 4.0135939 0.0
T UP 39(3d) sum 4 4 1 2 4 4.0135939 0.0
T UP 39(3d) sum 4 5 1 2 3 4.0135939 0.0
T DOWN 39(3d) sum 3 3 6 7 3.0020503 0.0
T DOWN 39(3d) sum 3 4 5 7 3.0020503 0.0
T DOWN 39(3d) sum 3 5 5 6 3.0020503 0.0
Explanations:
Row 1-4: Apply a constraint on the sum of the 2nd, 3rd, 4th, and 5th spin-up
occupation number of the 3d orbital of atom 39 to a target of 4.0135939
Row 5-7: Apply a constraint on the sum of the 3rd, 4th, and 5th spin-down
occupation number of the 3d orbital of atom 39 to a target of 3.0020503
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$(HELPDOC) $<
link_on_main_doc:
-@( cd ../../Doc ; ln -fs ../QEHEAT/Doc/INPUT_ALL_CURRENTS.html . ; \
-@( cd ../../Doc ; ln -fs ../QEHeat/Doc/INPUT_ALL_CURRENTS.html . ; \
ln -fs ../QEHEAT/Doc/INPUT_ALL_CURRENTS.xml . ; \
ln -fs ../QEHEAT/Doc/INPUT_ALL_CURRENTS.txt .)
ln -fs ../QEHeat/Doc/INPUT_ALL_CURRENTS.txt .)