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<title>pp.x: input description</title>
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<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: 6.4)</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="#idm35">spin_component</a> | <a href="#idm40">spin_component</a> | <a href="#idm45">emin</a> | <a href="#idm48">emax</a> | <a href="#idm52">delta_e</a> | <a href="#idm56">degauss_ldos</a> | <a href="#idm62">sample_bias</a> | <a href="#idm66">kpoint</a> | <a href="#idm68">kband</a> | <a href="#idm70">lsign</a> | <a href="#idm72">spin_component</a> | <a href="#idm79">emin</a> | <a href="#idm81">emax</a> | <a href="#idm85">spin_component</a> | <a href="#idm90">spin_component</a> | <a href="#idm95">spin_component</a> | <a href="#idm100">spin_component</a>
</blockquote>
<p><a href="#idm103">&amp;PLOT</a></p>
<blockquote>
<a href="#idm104">nfile</a> | <a href="#idm109">filepp</a> | <a href="#idm113">weight</a> | <a href="#idm118">iflag</a> | <a href="#idm120">output_format</a> | <a href="#idm122">fileout</a> | <a href="#idm125">interpolation</a> | <a href="#idm134">e1</a> | <a href="#idm136">x0</a> | <a href="#idm138">nx</a> | <a href="#idm143">e1</a> | <a href="#idm144">e2</a> | <a href="#idm148">x0</a> | <a href="#idm151">nx</a> | <a href="#idm152">ny</a> | <a href="#idm157">e1</a> | <a href="#idm158">e2</a> | <a href="#idm159">e3</a> | <a href="#idm164">x0</a> | <a href="#idm168">nx</a> | <a href="#idm169">ny</a> | <a href="#idm170">nz</a> | <a href="#idm187">radius</a> | <a href="#idm190">nx</a> | <a href="#idm191">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.
</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="http://dx.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)
</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>plot_num=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>
Options for total charge (plot_num=0):
</b></p>
<a name="idm35"></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="idm40"></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="idm45"></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="idm48"></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).
If not specified, LDOS is computed just for energy <a href="#emin">emin</a>
</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="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>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<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>
<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="idm62"></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>
<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=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="idm66"></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>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm68"></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>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm70"></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="idm72"></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>
<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=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="idm79"></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>
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<a name="idm81"></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="idm85"></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>
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</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="idm90"></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>
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</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="idm95"></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>
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</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="idm100"></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>
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</td></tr></table></blockquote>
</td></tr></table>
</td></tr></tbody></table></td></tr>
</table>
<a name="idm103"></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="idm104"></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>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<a name="idm109"></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>
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<a name="idm113"></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>
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<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="idm118"></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>
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<a name="idm120"></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>
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<a name="idm122"></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="idm125"></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>
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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>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="idm134"></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>
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<a name="idm136"></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>
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<a name="idm138"></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>
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</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="idm143"></a><a name="e1"></a>e1(i),
<a name="idm144"></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>
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<a name="idm148"></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>
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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="idm151"></a><a name="nx"></a>nx, <a name="idm152"></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>
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</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="idm157"></a><a name="e1"></a>e1(i),
<a name="idm158"></a><a name="e2"></a>e2(i),
<a name="idm159"></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>
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<a name="idm164"></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="idm168"></a><a name="nx"></a>nx, <a name="idm169"></a><a name="ny"></a>ny, <a name="idm170"></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>
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</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="idm187"></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>
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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="idm190"></a><a name="nx"></a>nx, <a name="idm191"></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>
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</td></tr></table></blockquote>
</td></tr></table>
</td></tr></tbody></table></td></tr>
</table>
</td></tr>
</table>
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