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|
<html>
<head>
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<title>ld1.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:
ld1.x / / Quantum Espresso<span style="font-weight: normal;"> (version: 6.6)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
<blockquote style="margin-bottom: 2em;">
<h3>TABLE OF CONTENTS</h3>
<blockquote>
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm4">&INPUT</a></p>
<blockquote>
<a href="#idm6">title</a> | <a href="#idm11">zed</a> | <a href="#idm18">atom</a> | <a href="#idm26">xmin</a> | <a href="#idm32">dx</a> | <a href="#idm36">rmax</a> | <a href="#idm39">beta</a> | <a href="#idm42">tr2</a> | <a href="#idm45">iswitch</a> | <a href="#idm50">nld</a> | <a href="#idm52">rlderiv</a> | <a href="#idm55">eminld</a> | <a href="#idm56">emaxld</a> | <a href="#idm58">deld</a> | <a href="#idm60">rpwe</a> | <a href="#idm64">rel</a> | <a href="#idm67">lsmall</a> | <a href="#idm70">max_out_wfc</a> | <a href="#idm73">noscf</a> | <a href="#idm76">lsd</a> | <a href="#idm81">dft</a> | <a href="#idm89">latt</a> | <a href="#idm92">isic</a> | <a href="#idm96">rytoev_fact</a> | <a href="#idm99">cau_fact</a> | <a href="#idm102">vdw</a> | <a href="#idm106">prefix</a> | <a href="#idm109">verbosity</a> | <a href="#idm116">file_charge</a> | <a href="#idm119">config</a> | <a href="#idm125">relpert</a> | <a href="#idm130">rel_dist</a> | <a href="#idm137">write_coulomb</a>
</blockquote>
<p><a href="#idm140">AllElectronCards</a></p>
<blockquote>
<a href="#idm146">nwf</a> | <a href="#idm150">nl</a> | <a href="#idm152">n</a> | <a href="#idm154">l</a> | <a href="#idm156">oc</a> | <a href="#idm158">isw</a> | <a href="#idm170">jj</a>
</blockquote>
<p><a href="#idm172">&INPUTP</a></p>
<blockquote>
<a href="#idm173">zval</a> | <a href="#idm176">pseudotype</a> | <a href="#idm180">file_pseudopw</a> | <a href="#idm183">file_recon</a> | <a href="#idm186">lloc</a> | <a href="#idm189">rcloc</a> | <a href="#idm194">nlcc</a> | <a href="#idm198">new_core_ps</a> | <a href="#idm202">rcore</a> | <a href="#idm204">tm</a> | <a href="#idm210">rho0</a> | <a href="#idm213">lpaw</a> | <a href="#idm218">which_augfun</a> | <a href="#idm228">rmatch_augfun</a> | <a href="#idm232">rmatch_augfun_nc</a> | <a href="#idm236">lsave_wfc</a> | <a href="#idm239">lgipaw_reconstruction</a> | <a href="#idm243">use_paw_as_gipaw</a> | <a href="#idm247">author</a> | <a href="#idm250">file_chi</a> | <a href="#idm253">file_beta</a> | <a href="#idm256">file_qvan</a> | <a href="#idm259">file_screen</a> | <a href="#idm262">file_core</a> | <a href="#idm265">file_wfcaegen</a> | <a href="#idm268">file_wfcncgen</a> | <a href="#idm271">file_wfcusgen</a>
</blockquote>
<p><a href="#idm274">PseudoPotentialGenerationCards</a></p>
<blockquote>
<a href="#idm279">nwfs</a> | <a href="#idm283">nls</a> | <a href="#idm285">nns</a> | <a href="#idm287">lls</a> | <a href="#idm289">ocs</a> | <a href="#idm291">ener</a> | <a href="#idm293">rcut</a> | <a href="#idm295">rcutus</a> | <a href="#idm297">jjs</a> | </blockquote>
<p><a href="#idm321">&TEST</a></p>
<blockquote>
<a href="#idm326">nconf</a> | <a href="#idm330">file_pseudo</a> | <a href="#idm337">ecutmin</a> | <a href="#idm338">ecutmax</a> | <a href="#idm339">decut</a> | <a href="#idm351">rm</a> | <a href="#idm354">configts</a> | <a href="#idm360">lsdts</a> | <a href="#idm364">frozen_core</a> | <a href="#idm367">rcutv</a>
</blockquote>
<p><a href="#idm371">PseudoPotentialTestCards</a></p>
<blockquote>
<a href="#idm377">nwfts</a> | <a href="#idm381">elts</a> | <a href="#idm383">nnts</a> | <a href="#idm385">llts</a> | <a href="#idm387">octs</a> | <a href="#idm389">enerts</a> | <a href="#idm391">rcutts</a> | <a href="#idm393">rcutusts</a> | <a href="#idm395">iswts</a> | <a href="#idm410">jjts</a> | </blockquote>
<p><a href="#idm425">Notes</a></p>
<blockquote><a href="#idm427">Output files written</a></blockquote>
<blockquote><a href="#idm429">Recipes to reproduce old all-electron atomic results with the ld1 program</a></blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
Input data cards for ld1.x program:
Always present:
1 namelist &input
1.1 optional cards for all-electron calculations
Needed for PP generation:
2 namelist &inputp
2.1 additional cards for PP generation
Needed for pseudo-potential (PP) test. optional for PP generation:
3 namelist &test
3.1 optional cards for PP test
</pre></blockquote>
</blockquote>
<a name="idm4"></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">&</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>
<p><b> This namelist is always needed !
</b></p>
<a name="idm6"></a><a name="title"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">title</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; "> OPTIONAL
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> A string describing the job.
</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>
<p><b> Either:
</b></p>
<a name="idm11"></a><a name="zed"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">zed</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>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#atom">atom</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
The nuclear charge (1 < zed < 100).
<b>IMPORTANT:</b>
Specify either <a href="#zed">zed</a> OR <a href="#atom">atom</a>, not both!
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<p><b> Or:
</b></p>
<a name="idm18"></a><a name="atom"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-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</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>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#zed">zed</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Atomic symbol: atom='H', 'He', 'Be', etc.
<b>IMPORTANT:</b>
Specify either <a href="#atom">atom</a> OR <a href="#zed">zed</a>, not both!
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Radial grid parameters:
</b></p>
<a name="idm26"></a><a name="xmin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">xmin</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; ">
-7.0 if <a href="#iswitch">iswitch</a>>1 or <a href="#rel">rel</a>=0,
-8.0 otherwise
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#dx">dx</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Radial grid parameter.
</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="dx"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dx</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; ">
0.0125 if <a href="#iswitch">iswitch</a>>1,
0.008 otherwise
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Radial grid parameter.
The radial grid is: r(i+1) = exp(xmin+i*dx)/zed a.u.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm36"></a><a name="rmax"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rmax</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; "> 100.0 a.u.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Outermost grid point.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
</td></tr></table>
<a name="idm39"></a><a name="beta"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">beta</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; "> 0.2
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> parameter for potential mixing
</pre></blockquote></td></tr>
</table>
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<a name="idm42"></a><a name="tr2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tr2</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1e-14
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> convergence threshold for scf
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm45"></a><a name="iswitch"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">iswitch</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;">
1 all-electron calculation
2 PP test calculation
3 PP generation
4 LDA-1/2 correction, needs a previously generated PP file
</pre></blockquote></td></tr>
</table>
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<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Parameters for logarithmic derivatives:
</b></p>
<a name="idm50"></a><a name="nld"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nld</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> the number of logarithmic derivatives to be calculated
</pre></blockquote></td></tr>
</table>
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<a name="idm52"></a><a name="rlderiv"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rlderiv</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 (a.u.) at which logarithmic derivatives are calculated
</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="idm55"></a><a name="eminld"></a>eminld, <a name="idm56"></a><a name="emaxld"></a>emaxld</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 range (min, max energy, in Ry) at which
logarithmic derivatives are calculated.
</pre></blockquote></td></tr>
</table>
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<a name="idm58"></a><a name="deld"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">deld</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;">
Delta e (Ry) of energy for logarithmic derivatives.
</pre></blockquote></td></tr>
</table>
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<a name="idm60"></a><a name="rpwe"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rpwe</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; "> rlderiv
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> radius (a.u.) at which partial wave expansions are calculated
</pre></blockquote></td></tr>
</table>
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<p><pre>
If the above parameters are not specified, logarithmic
derivatives and partial wave expansions are not calculated.
</pre></p>
</td></tr></table>
<a name="idm64"></a><a name="rel"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rel</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 Z <= 18;
1 for Z > 18
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
0 ... non relativistic calculation
1 ... scalar relativistic calculation
2 ... full relativistic calculation with spin-orbit
</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="lsmall"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lsmall</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 on files the small component
</pre></blockquote></td></tr>
</table>
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<a name="idm70"></a><a name="max_out_wfc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">max_out_wfc</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; "> 7
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Maximum number of atomic wavefunctions written in the output
file.
</pre></blockquote></td></tr>
</table>
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<a name="idm73"></a><a name="noscf"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">noscf</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 charge is not computed. The occupations are
not used and the eigenvalues and eigenfunctions are those
of a hydrogen-like atom.
</pre></blockquote></td></tr>
</table>
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<a name="idm76"></a><a name="lsd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lsd</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 ... non spin polarized calculation
1 ... spin-polarized calculation
<b>BEWARE:</b>
not allowed if <a href="#iswitch">iswitch</a>=3 (PP generation) or with full
relativistic calculation
</pre></blockquote></td></tr>
</table>
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<a name="idm81"></a><a name="dft"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dft</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;">
Exchange-correlation functional.
Examples:
<b>'PZ'</b> Perdew and Zunger formula for LDA
<b>'PW91'</b> Perdew and Wang GGA
<b>'BP'</b> Becke and Perdew GGA
<b>'PBE'</b> Perdew, Becke and Ernzerhof GGA
<b>'BLYP'</b> ...
For the complete list, see module "functionals" in ../Modules/
The default is <b>'PZ'</b> for all-electron calculations,
it is read from the PP file in a PP calculation.
</pre></blockquote></td></tr>
</table>
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<a name="idm89"></a><a name="latt"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">latt</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 ... no Latter correction
1 ... apply Latter correction
</pre></blockquote></td></tr>
</table>
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<a name="idm92"></a><a name="isic"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">isic</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; ">
only for all-electron calculation
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
0 ... no Self-interaction correction
1 ... apply Self-interaction correction
</pre></blockquote></td></tr>
</table>
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<a name="idm96"></a><a name="rytoev_fact"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rytoev_fact</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; "> as specified in file Modules/constants.f90
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Factor used to convert Ry into eV.
</pre></blockquote></td></tr>
</table>
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<a name="idm99"></a><a name="cau_fact"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">cau_fact</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; "> as specified in file Modules/constants.f90
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Speed of light in a.u..
(Be careful the default value is always used in the
relativistic exchange.)
</pre></blockquote></td></tr>
</table>
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<a name="idm102"></a><a name="vdw"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-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</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; ">
Gradient-corrected DFT not yet implemented.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .true., the frequency dependent polarizability and van der
Waals coefficient C6 will be computed in Thomas-Fermi and
von Weizsaecker approximation(only for closed-shell ions).
</pre></blockquote></td></tr>
</table>
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<a name="idm106"></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; "> 'ld1'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Prefix for file names - only for output file names
containing the orbitals, logarithmic derivatives, tests
See below for file names and the content of the file.
</pre></blockquote></td></tr>
</table>
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<a name="idm109"></a><a name="verbosity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">verbosity</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'low'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
<b>'low'</b> or <b>'high'</b>
if <b>'high'</b> with <a href="#iswitch">iswitch</a>=2,3 prints separately core and
valence contributions to the energies. Print the
frozen-core energy.
</pre></blockquote></td></tr>
</table>
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<a name="idm116"></a><a name="file_charge"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_charge</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Name of the file where the code writes the all-electron
total charge. No charge is written if file_charge=' '.
</pre></blockquote></td></tr>
</table>
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<a name="idm119"></a><a name="config"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">config</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
A string with the electronic configuration.
Example:
'[Ar] 3d10 4s2 4p2.5'
* If <a href="#lsd">lsd</a>=1, spin-up and spin-down state may appear twice
with the respective occupancy: 3p4 3p2 = 4 up,
2 down. Otherwise, the Hund's rule is assumed.
* If <a href="#rel">rel</a>=2, states with jj=l-1/2 are filled first.
If a state appears twice, the first one has jj=l-1/2,
the second one jj=l+1/2 (except S states)
(Use rel_dist if you want to average the electrons
over all available states.)
* If config='default' the code uses <a href="#zed">zed</a> to set the ground
state electronic configuration for the atom.
Negative occupancies are used to flag unbound states;
they are not actually used.
</pre></blockquote></td></tr>
</table>
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<a name="idm125"></a><a name="relpert"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">relpert</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 relativistic corrections to the non-relativistic
Kohn-Sham energy levels (<a href="#rel">rel</a>=0 .and. <a href="#lsd">lsd</a>=0) are computed using
first-order perturbation theory in all-electron calculations.
The corrections consist of the following terms:
E_vel: velocity (p^4) correction
E_Dar: Darwin term
E_S-O: spin-orbit coupling
The spin-orbit term vanishes for s-electron states and gives
rise to a splitting of (2*l+1)*E_S-O for the other states.
The separate contributions are printed only if verbosity='high'.
Formulas and notation are based on the Herman-Skillman book:
F. Herman and S. Skillman, "Atomic Structure Calculations",
Prentice-Hall, Inc., Englewood Cliffs, New Jersey, 1963
</pre></blockquote></td></tr>
</table>
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<a name="idm130"></a><a name="rel_dist"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rel_dist</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; "> 'energy'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
<b>'energy'</b> or <b>'average'</b>
* if <b>'energy'</b> the relativistic l-1/2 states are filled first.
* if <b>'average'</b> the electrons are uniformly distributed
among all the states with the given l.
</pre></blockquote></td></tr>
</table>
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<a name="idm137"></a><a name="write_coulomb"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-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_coulomb</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 fake pseudo-potential file with name X.UPF,
where X is the atomic symbol, is written. It contains
the radial grid and the wavefunctions as specified in input,
plus the info needed to build the Coulomb potential
for an all-electron calculation - for testing only.
</pre></blockquote></td></tr>
</table>
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</td></tr></tbody></table></td></tr>
</table>
<a name="idm140"></a><a name="AllElectronCards"></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">AllElectronCards</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>
If config is empty the electronic configuration is read from
the following cards:
</b></p>
<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>rel < 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>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i><a href="#idm146">nwf</a></i> <br><a name="idm148"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm150">nl(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm152">n(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm154">l(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm156">oc(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm158">isw(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm150">nl(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm152">n(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm154">l(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm156">oc(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm158">isw(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm150">nl(nwf)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm152">n(nwf)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm154">l(nwf)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm156">oc(nwf)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm158">isw(nwf)</a></i> </td>
</tr>
</table>
</div></blockquote>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>rel = 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>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i>nwf</i> <br><a name="idm164"></a><table>
<tr>
<td style="white-space:nowrap"> <i>nl(1)
</i> </td>
<td style="white-space:nowrap"> <i>n(1)
</i> </td>
<td style="white-space:nowrap"> <i>l(1)
</i> </td>
<td style="white-space:nowrap"> <i>oc(1)
</i> </td>
<td style="white-space:nowrap"> <i><a href="#idm170">jj(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i>nl(2)
</i> </td>
<td style="white-space:nowrap"> <i>n(2)
</i> </td>
<td style="white-space:nowrap"> <i>l(2)
</i> </td>
<td style="white-space:nowrap"> <i>oc(2)
</i> </td>
<td style="white-space:nowrap"> <i><a href="#idm170">jj(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i>nl(nwf)
</i> </td>
<td style="white-space:nowrap"> <i>n(nwf)
</i> </td>
<td style="white-space:nowrap"> <i>l(nwf)
</i> </td>
<td style="white-space:nowrap"> <i>oc(nwf)
</i> </td>
<td style="white-space:nowrap"> <i><a href="#idm170">jj(nwf)</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="idm146"></a><a name="nwf"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nwf</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 wavefunctions
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="nl"><a name="idm150">nl</a></a></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;"> wavefunction label (e.g. 1s, 2s, etc.)
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="n"><a name="idm152">n</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> principal quantum number
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="l"><a name="idm154">l</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> angular quantum number
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="oc"><a name="idm156">oc</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;"> occupation number
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="isw"><a name="idm158">isw</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> the spin index (1-2) used only in the lsda case
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="jj"><a name="idm170">jj</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;">
The total angular momentum (0.0 is allowed for complete
shells: the codes fills 2l states with jj=l-1/2,
2l+2 with jj=l+1/2).
</pre></blockquote></td></tr>
</table>
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</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm172"></a><a name="INPUTP"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>INPUTP</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="idm173"></a><a name="zval"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">zval</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; "> (calculated)
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Valence charge.
zval is automatically calculated from available data.
If the value of zval is provided in input, it will be
checked versus the calculated value. The only case in
which you need to explicitly provide the value of zval
for noninteger zval (i.e. half core-hole pseudo-potentials).
</pre></blockquote></td></tr>
</table>
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<a name="idm176"></a><a name="pseudotype"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">pseudotype</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;">
1 ... norm-conserving, single-projector PP
<b>IMPORTANT:</b> if pseudotype=1 all calculations are done
using the SEMILOCAL form, not the separable nonlocal form
2 ... norm-conserving PP in separable form (obsolescent)
All calculations are done using SEPARABLE non-local form
<b>IMPORTANT:</b> multiple projectors allowed but not properly
implemented, use only if you know what you are doing
3 ... ultrasoft PP or PAW
</pre></blockquote></td></tr>
</table>
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<a name="idm180"></a><a name="file_pseudopw"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_pseudopw</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;">
File where the generated PP is written.
* if the file name ends with "upf" or "UPF",
or in any case for spin-orbit PP (rel=2),
the file is written in UPF format;
* if the file name ends with 'psp' it is
written in native CPMD format (this is currently
an experimental feature); otherwise it is written
in the old "NC" format if pseudotype=1, or
in the old RRKJ format if pseudotype=2 or 3
(no default, must be specified).
</pre></blockquote></td></tr>
</table>
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<a name="idm183"></a><a name="file_recon"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_recon</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
File containing data needed for GIPAW reconstruction
of all-electron wavefunctions from PP results.
If you want to use additional states to perform the
reconstruction, add them at the end of the list
of all-electron states.
</pre></blockquote></td></tr>
</table>
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<a name="idm186"></a><a name="lloc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lloc</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;">
Angular momentum of the local channel.
* lloc=-1 or lloc=-2 pseudizes the all-electron potential
if lloc=-2 the original recipe of Troullier-Martins
is used (zero first and second derivatives at r=0)
* lloc>-1 uses the corresponding channel as local PP
NB: if lloc>-1, the corresponding channel must be the last in the
list of wavefunctions appearing after the namelist &inputp
In the relativistic case, if lloc > 0 both the j=lloc-1/2 and
the j=lloc+1/2 wavefunctions must be at the end of the list.
</pre></blockquote></td></tr>
</table>
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<a name="idm189"></a><a name="rcloc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rcloc</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; ">
Must be specified only if <a href="#lloc">lloc</a>=-1, otherwise the
corresponding value of <a href="#rcut">rcut</a> is used.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Matching radius (a.u.) for local pseudo-potential (no default).
</pre></blockquote></td></tr>
</table>
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<a name="idm194"></a><a name="nlcc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nlcc</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. produce a PP with the nonlinear core
correction of Louie, Froyen, and Cohen
[<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.26.1738">PRB 26, 1738 (1982)</a>].
</pre></blockquote></td></tr>
</table>
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<a name="idm198"></a><a name="new_core_ps"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">new_core_ps</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; "> requires nlcc=.true.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .true. pseudizes the core charge with bessel functions.
</pre></blockquote></td></tr>
</table>
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<a name="idm202"></a><a name="rcore"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rcore</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;">
Matching radius (a.u.) for the smoothing of the core charge.
If not specified, the matching radius is determined
by the condition: rho_core(rcore) = 2*rho_valence(rcore)
</pre></blockquote></td></tr>
</table>
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<a name="idm204"></a><a name="tm"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tm</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;">
* .true. for Troullier-Martins pseudization [<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.43.1993">PRB 43, 1993 (1991)</a>]
* .false. for Rappe-Rabe-Kaxiras-Joannopoulos pseudization
[<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.41.1227">PRB 41, 1227 (1990)</a>, erratum <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.44.13175">PRB 44, 13175 (1991)</a>]
</pre></blockquote></td></tr>
</table>
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<a name="idm210"></a><a name="rho0"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rho0</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;">
Charge at the origin: when the Rappe-Rabe-Kaxiras-Joannopoulos
method with 3 Bessel functions fails, specifying rho0 > 0
may allow to override the problem (using 4 Bessel functions).
Typical values are in the order of 0.01-0.02
</pre></blockquote></td></tr>
</table>
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<a name="idm213"></a><a name="lpaw"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lpaw</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. produce a PAW dataset, experimental feature
only for <a href="#pseudotype">pseudotype</a>=3
</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="idm218"></a><a name="which_augfun"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">which_augfun</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; ">
<tt>'AE'</tt> for Vanderbilt-Ultrasoft pseudo-potentials and 'BESSEL' for PAW datasets.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If different from <b>'AE'</b> the augmentation functions are pseudized
before <a href="#rmatch_augfun">rmatch_augfun</a>. The pseudization options are:
* <b>'PSQ'</b> Use Bessel functions to pseudize Q
from the origin to rmatch_augfun.
These features are available only for PAW:
* <b>'BESSEL'</b> Use Bessel functions to pseudize the Q.
* <b>'GAUSS'</b> Use 2 Gaussian functions to pseudize the Q.
* <b>'BG'</b> Use original Bloechl's recipe with a single gaussian.
Note: if lpaw is true and which_augfun is set to AE real all-
electron charge will be used, which will produce extremely
hard augmentation.
</pre></blockquote></td></tr>
</table>
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<a name="idm228"></a><a name="rmatch_augfun"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rmatch_augfun</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; "> 0.5 a.u.
</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; "> Used only if which_augfun is different from 'AE'.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Pseudization radius for the augmentation functions. Presently
it has the same value for all L.
</pre></blockquote></td></tr>
</table>
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<a name="idm232"></a><a name="rmatch_augfun_nc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rmatch_augfun_nc</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; "> .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; "> Used only if which_augfun is 'PSQ'.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .true. the augmentation functions are pseudized
from the origin to min(rcut(ns),rcut(ns1)) where ns
and ns1 are the two channels for that Q. In this case
rmatch_augfun is not used.
</pre></blockquote></td></tr>
</table>
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</td></tr></table>
<a name="idm236"></a><a name="lsave_wfc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lsave_wfc</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. if .not. lpaw, otherwise .true.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Set it to .true. to save all-electron and pseudo wavefunctions
used in the pseudo-potential generation in the UPF file. Only
works for UPFv2 format.
</pre></blockquote></td></tr>
</table>
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<a name="idm239"></a><a name="lgipaw_reconstruction"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lgipaw_reconstruction</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 it to .true. to generate pseudo-potentials containing the
additional info required for reconstruction of all-electron
orbitals, used by GIPAW. You will typically need to specify
additional projectors beyond those used in the generation of
pseudo-potentials. You should also specify <a href="#file_recon">file_recon</a>.
All projectors used in the reconstruction must be listed BOTH
in the test configuration after namelist &test AND in the
all-electron configuration (variable 'config', namelist &inputp,
Use negative occupancies for projectors on unbound states). The
core radii in the test configuration should be the same as in
the pseudo-potential generation section and will be used as the
radius of reconstruction. Projectors not used to generate the
pseudo-potential should have zero occupation number.
</pre></blockquote></td></tr>
</table>
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<a name="idm243"></a><a name="use_paw_as_gipaw"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-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_paw_as_gipaw</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;">
When generating a PAW dataset, setting this option to .true. will
save the core all-electron wavefunctions to the UPF file.
The GIPAW reconstruction to be performed using the PAW data and
projectors for the valence wavefunctions.
In the default case, the GIPAW valence wavefunction and projectors
are independent from the PAW ones and must be then specified as
explained above in lgipaw_reconstruction.
Setting this to .true. always implies <a href="#lgipaw_reconstruction">lgipaw_reconstruction</a> = .true.
</pre></blockquote></td></tr>
</table>
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<a name="idm247"></a><a name="author"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">author</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; "> 'anonymous'
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Name of the author.
</pre></blockquote></td></tr>
</table>
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<a name="idm250"></a><a name="file_chi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_chi</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> file containing output PP chi functions
</pre></blockquote></td></tr>
</table>
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<a name="idm253"></a><a name="file_beta"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_beta</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> file containing output PP beta functions
</pre></blockquote></td></tr>
</table>
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<a name="idm256"></a><a name="file_qvan"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_qvan</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> file containing output PP qvan functions
</pre></blockquote></td></tr>
</table>
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<a name="idm259"></a><a name="file_screen"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_screen</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> file containing output screening potential
</pre></blockquote></td></tr>
</table>
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<a name="idm262"></a><a name="file_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; ">file_core</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> file containing output total and core charge
</pre></blockquote></td></tr>
</table>
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<a name="idm265"></a><a name="file_wfcaegen"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_wfcaegen</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> file with the all-electron wfc for generation
</pre></blockquote></td></tr>
</table>
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<a name="idm268"></a><a name="file_wfcncgen"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_wfcncgen</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> file with the norm-conserving wfc for generation
</pre></blockquote></td></tr>
</table>
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<a name="idm271"></a><a name="file_wfcusgen"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_wfcusgen</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> file with the ultra-soft wfc for generation
</pre></blockquote></td></tr>
</table>
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</td></tr></tbody></table></td></tr>
</table>
<a name="idm274"></a><a name="PseudoPotentialGenerationCards"></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">PseudoPotentialGenerationCards</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>rel=0 OR rel=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>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i><a href="#idm279">nwfs</a></i> <br><a name="idm281"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm283">nls(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm285">nns(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm287">lls(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm289">ocs(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm291">ener(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm293">rcut(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm295">rcutus(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm297">jjs(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm283">nls(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm285">nns(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm287">lls(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm289">ocs(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm291">ener(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm293">rcut(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm295">rcutus(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm297">jjs(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm283">nls(nwfs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm285">nns(nwfs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm287">lls(nwfs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm289">ocs(nwfs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm291">ener(nwfs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm293">rcut(nwfs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm295">rcutus(nwfs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm297">jjs(nwfs)</a></i> </td>
</tr>
</table>
</div></blockquote>
<p><pre>
* if <a href="#lloc">lloc</a>>-1 the state with <a href="#lls">lls</a>=<a href="#lloc">lloc</a> must be the last
* if <a href="#lloc">lloc</a>>0 in the relativistic case, both states with <a href="#jjs">jjs</a>=<a href="#lloc">lloc</a>-1/2
and <a href="#jjs">jjs</a>=<a href="#lloc">lloc</a>+1/2 must be the last two
</pre></p>
</td></tr></table></blockquote>
<b>ELSE </b><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><div class="syntax">
<i>nwfs</i> <br><a name="idm312"></a><table>
<tr>
<td style="white-space:nowrap"> <i>nls(1)
</i> </td>
<td style="white-space:nowrap"> <i>nns(1)
</i> </td>
<td style="white-space:nowrap"> <i>lls(1)
</i> </td>
<td style="white-space:nowrap"> <i>ocs(1)
</i> </td>
<td style="white-space:nowrap"> <i>ener(1)
</i> </td>
<td style="white-space:nowrap"> <i>rcut(1)
</i> </td>
<td style="white-space:nowrap"> <i>rcutus(1)
</i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i>nls(2)
</i> </td>
<td style="white-space:nowrap"> <i>nns(2)
</i> </td>
<td style="white-space:nowrap"> <i>lls(2)
</i> </td>
<td style="white-space:nowrap"> <i>ocs(2)
</i> </td>
<td style="white-space:nowrap"> <i>ener(2)
</i> </td>
<td style="white-space:nowrap"> <i>rcut(2)
</i> </td>
<td style="white-space:nowrap"> <i>rcutus(2)
</i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i>nls(nwfs)
</i> </td>
<td style="white-space:nowrap"> <i>nns(nwfs)
</i> </td>
<td style="white-space:nowrap"> <i>lls(nwfs)
</i> </td>
<td style="white-space:nowrap"> <i>ocs(nwfs)
</i> </td>
<td style="white-space:nowrap"> <i>ener(nwfs)
</i> </td>
<td style="white-space:nowrap"> <i>rcut(nwfs)
</i> </td>
<td style="white-space:nowrap"> <i>rcutus(nwfs)
</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="idm279"></a><a name="nwfs"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nwfs</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 wavefunctions to be pseudized
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="nls"><a name="idm283">nls</a></a></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;">
Wavefunction label (same as in the all-electron configuration).
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="nns"><a name="idm285">nns</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Principal quantum number (referred to the PSEUDOPOTENTIAL case;
nns=1 for lowest s, nns=2 for lowest p, and so on).
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="lls"><a name="idm287">lls</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Angular momentum quantum number.
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="ocs"><a name="idm289">ocs</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;"> Occupation number (same as in the all-electron configuration).
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="ener"><a name="idm291">ener</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;">
Energy (Ry) used to pseudize the corresponding state.
If 0.d0, use the one-electron energy of the all-electron state.
Do not use 0.d0 for unbound states!
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="rcut"><a name="idm293">rcut</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;"> Matching radius (a.u.) for norm conserving PP.
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="rcutus"><a name="idm295">rcutus</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;"> Matching radius (a.u.) for ultrasoft PP - only for pseudotype=3.
</pre></blockquote></td></tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="jjs"><a name="idm297">jjs</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;"> The total angular momentum (0.0 is allowed for complete shells).
</pre></blockquote></td></tr>
</table>
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</blockquote>
</td></tr>
</tbody></table></td></tr>
</table>
<a name="idm321"></a><a name="TEST"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>TEST</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>
<p><b> needed only if <a href="#iswitch">iswitch</a>=2 or <a href="#iswitch">iswitch</a>=4, optional if <a href="#iswitch">iswitch</a>=3
</b></p>
<a name="idm326"></a><a name="nconf"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nconf</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;"> the number of configurations to be tested. For <a href="#iswitch">iswitch</a>=4 nconf=2
</pre></blockquote></td></tr>
</table>
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<a name="idm330"></a><a name="file_pseudo"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">file_pseudo</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
</td>
</tr>
<tr>
<td 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; "> ignored if <a href="#iswitch">iswitch</a>=3
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
File containing the PP.
* If the file name contains ".upf" or ".UPF",
the file is assumed to be in UPF format;
* else if the file name contains ".rrkj3" or ".RRKJ3",
the old RRKJ format is first tried;
* otherwise, the old NC format is read.
<b>IMPORTANT:</b> in the latter case, all calculations are done
using the SEMILOCAL form, not the separable nonlocal form.
Use the UPF format if you want to test the separable form!
</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="idm337"></a><a name="ecutmin"></a>ecutmin, <a name="idm338"></a><a name="ecutmax"></a>ecutmax, <a name="idm339"></a><a name="decut"></a>decut</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; ">
decut=5.0 Ry; ecutmin=ecutmax=0Ry
</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; "> specify <a href="#ecutmin">ecutmin</a> and <a href="#ecutmax">ecutmax</a> if you want to perform this test
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Parameters (Ry) used for test with a basis set of spherical
Bessel functions j_l(qr) . The hamiltonian at fixed scf
potential is diagonalized for various values of ecut:
<a href="#ecutmin">ecutmin</a>, <a href="#ecutmin">ecutmin</a>+<a href="#decut">decut</a>, <a href="#ecutmin">ecutmin</a>+2*<a href="#decut">decut</a> ... up to <a href="#ecutmax">ecutmax</a>.
This yields an indication of convergence with the
corresponding plane-wave cutoff in solids, and shows
in an unambiguous way if there are "ghost" states
</pre></blockquote></td></tr>
</table>
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<a name="idm351"></a><a name="rm"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rm</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 a.u.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Radius of the box used with spherical Bessel functions.
</pre></blockquote></td></tr>
</table>
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<a name="idm354"></a><a name="configts"></a><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; ">configts(i), i=1,nconf</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;">
A string array containing the test electronic configuration.
<a href="#configts">configts</a>(nc), nc=1,<a href="#nconf">nconf</a>, has the same syntax as for <a href="#config">config</a>
but only VALENCE states must be included.
If <a href="#configts">configts</a>(i) is not set, the electron configuration
is read from the cards following the namelist.
</pre></blockquote></td></tr>
</table>
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<a name="idm360"></a><a name="lsdts"></a><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; ">lsdts(i), i=1,nconf</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#lsd">lsd</a></td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
0 or 1. It is the value of lsd used in the i-th test.
Allows to make simultaneously spin-polarized and
spin-unpolarized tests.
</pre></blockquote></td></tr>
</table>
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<a name="idm364"></a><a name="frozen_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; ">frozen_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; "> .false.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .true. only the core wavefunctions of the first
configuration are calculated. The eigenvalues, orbitals
and energies of the other configurations are calculated
with the core of the first configuration.
The first configuration must be spin-unpolarized.
</pre></blockquote></td></tr>
</table>
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<a name="idm367"></a><a name="rcutv"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rcutv</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; "> -1.0
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
Cutoff distance (CUT) for the inclusion of LDA-1/2 potential.
Needed (mandatory) only if <a href="#iswitch">iswitch</a> = 4
</pre></blockquote></td></tr>
</table>
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</td></tr></tbody></table></td></tr>
</table>
<a name="idm371"></a><a name="PseudoPotentialTestCards"></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">PseudoPotentialTestCards</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> IMPORTANT: this card has to be specified for each missing configts(i)
</b></p>
<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>lsd=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>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i><a href="#idm377">nwfts</a></i> <br><a name="idm379"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm381">elts(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm383">nnts(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm385">llts(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm387">octs(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm389">enerts(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm391">rcutts(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm393">rcutusts(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm395">iswts(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm381">elts(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm383">nnts(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm385">llts(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm387">octs(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm389">enerts(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm391">rcutts(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm393">rcutusts(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm395">iswts(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm381">elts(nwfts)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm383">nnts(nwfts)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm385">llts(nwfts)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm387">octs(nwfts)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm389">enerts(nwfts)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm391">rcutts(nwfts)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm393">rcutusts(nwfts)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm395">iswts(nwfts)</a></i> </td>
</tr>
</table>
</div></blockquote>
</td></tr></table></blockquote>
<b>ELSEIF </b><tt><em>rel=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>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i>nwfts</i> <br><a name="idm401"></a><table>
<tr>
<td style="white-space:nowrap"> <i>elts(1)
</i> </td>
<td style="white-space:nowrap"> <i>nnts(1)
</i> </td>
<td style="white-space:nowrap"> <i>llts(1)
</i> </td>
<td style="white-space:nowrap"> <i>octs(1)
</i> </td>
<td style="white-space:nowrap"> <i>enerts(1)
</i> </td>
<td style="white-space:nowrap"> <i>rcutts(1)
</i> </td>
<td style="white-space:nowrap"> <i>rcutusts(1)
</i> </td>
<td style="white-space:nowrap"> <i><a href="#idm410">jjts(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i>elts(2)
</i> </td>
<td style="white-space:nowrap"> <i>nnts(2)
</i> </td>
<td style="white-space:nowrap"> <i>llts(2)
</i> </td>
<td style="white-space:nowrap"> <i>octs(2)
</i> </td>
<td style="white-space:nowrap"> <i>enerts(2)
</i> </td>
<td style="white-space:nowrap"> <i>rcutts(2)
</i> </td>
<td style="white-space:nowrap"> <i>rcutusts(2)
</i> </td>
<td style="white-space:nowrap"> <i><a href="#idm410">jjts(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i>elts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>nnts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>llts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>octs(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>enerts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>rcutts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>rcutusts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i><a href="#idm410">jjts(nwfts)</a></i> </td>
</tr>
</table>
</div></blockquote>
</td></tr></table></blockquote>
<b>ELSE </b><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><div class="syntax">
<i>nwfts</i> <br><a name="idm416"></a><table>
<tr>
<td style="white-space:nowrap"> <i>elts(1)
</i> </td>
<td style="white-space:nowrap"> <i>nnts(1)
</i> </td>
<td style="white-space:nowrap"> <i>llts(1)
</i> </td>
<td style="white-space:nowrap"> <i>octs(1)
</i> </td>
<td style="white-space:nowrap"> <i>enerts(1)
</i> </td>
<td style="white-space:nowrap"> <i>rcutts(1)
</i> </td>
<td style="white-space:nowrap"> <i>rcutusts(1)
</i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i>elts(2)
</i> </td>
<td style="white-space:nowrap"> <i>nnts(2)
</i> </td>
<td style="white-space:nowrap"> <i>llts(2)
</i> </td>
<td style="white-space:nowrap"> <i>octs(2)
</i> </td>
<td style="white-space:nowrap"> <i>enerts(2)
</i> </td>
<td style="white-space:nowrap"> <i>rcutts(2)
</i> </td>
<td style="white-space:nowrap"> <i>rcutusts(2)
</i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i>elts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>nnts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>llts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>octs(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>enerts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>rcutts(nwfts)
</i> </td>
<td style="white-space:nowrap"> <i>rcutusts(nwfts)
</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="idm377"></a><a name="nwfts"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nwfts</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 wavefunctions
</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="background: #ffff99; padding: 2 2 2 10; "><a name="elts"><a name="idm381">elts</a></a></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>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#nls">nls</a></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="background: #ffff99; padding: 2 2 2 10; "><a name="nnts"><a name="idm383">nnts</a></a></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>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#nns">nns</a></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="background: #ffff99; padding: 2 2 2 10; "><a name="llts"><a name="idm385">llts</a></a></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>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#lls">lls</a></td>
</tr>
</table>
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<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="octs"><a name="idm387">octs</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>See:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#ocs">ocs</a></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="background: #ffff99; padding: 2 2 2 10; "><a name="enerts"><a name="idm389">enerts</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>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> not used
</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="background: #ffff99; padding: 2 2 2 10; "><a name="rcutts"><a name="idm391">rcutts</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>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> not used
</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="background: #ffff99; padding: 2 2 2 10; "><a name="rcutusts"><a name="idm393">rcutusts</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>Status:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> not used
</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="background: #ffff99; padding: 2 2 2 10; "><a name="iswts"><a name="idm395">iswts</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> spin index (1 or 2, used in lsda case)
</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="background: #ffff99; padding: 2 2 2 10; "><a name="jjts"><a name="idm410">jjts</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;"> total angular momentum of the state
</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>
<blockquote>
<a name="idm425"><h3>Notes</h3></a>
<blockquote><pre>
For PP generation you do not need to specify namelist &test, UNLESS:
1. you want to use a different configuration for unscreening wrt the
one used to generate the PP. This is useful for PP with semicore
states: use semicore states ONLY to produce the PP, use semicore
AND valence states (if occupied) to make the unscreening
2. you want to specify some more states for PAW style reconstruction of
all-electron orbitals from pseudo-orbitals
</pre></blockquote>
<blockquote>
<a name="idm427"><h4>Output files written</h4></a>
<blockquote><pre>
* file_tests "prefix".test results of transferability test
for each testing configuration N:
* file_wavefunctions "prefix"N.wfc all-electron KS orbitals
* file_wavefunctionsps "prefix"Nps.wfc pseudo KS orbitals
if lsd=1:
* file_wavefunctions "prefix"N.wfc.up all-electron KS up orbitals
* file_wavefunctions "prefix"N.wfc.dw all-electron KS down orbitals
if rel=2 and lsmall=.true.:
* file_wavefunctions "prefix".wfc.small all-electron KS small component
if parameters for logarithmic derivatives are specified:
* file_logder "prefix"Nps.dlog all-electron logarithmic derivatives
* file_logderps "prefix"Nps.dlog pseudo logarithmic derivatives
"N" is not present if there is just one testing configuration.
</pre></blockquote>
</blockquote>
<blockquote>
<a name="idm429"><h4>Recipes to reproduce old all-electron atomic results with the ld1 program</h4></a>
<blockquote><pre>
* The Hartree results in Phys. Rev. 59, 299 (1940) or in
Phys. Rev. 59, 306 (1940) can be reproduced with:
rel=0,
isic=1,
dft='NOX-NOC'
* The Herman-Skillman tables can be reproduced with:
rel=0,
isic=0,
latt=1,
dft='SL1-NOC'
* Data on the paper Liberman, Waber, Cromer Phys. Rev. 137, A27 (1965) can be
reproduced with:
rel=2,
isic=0,
latt=1,
dft='SL1-NOC'
* Data on the paper S. Cohen Phys. Rev. 118, 489 (1960) can be reproduced with:
rel=2,
isic=1,
latt=0,
dft='NOX-NOC'
* The revised PBE described in <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.80.890">PRL 80, 890 (1998)</a> can be obtained with:
isic=0
latt=0
dft='SLA-PW-RPB-PBC' or 'dft='revPBE'
* The relativistic energies of closed shell atoms reported in <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.64.235126">PRB 64 235126 (2001)</a>
can be reproduced with:
isic=0
latt=0
cau_fact=137.0359895
dft='sla-vwn' for the LDA case
dft='PBE' for the PBE case
* The NIST results in PRA 55, 191 (1997):
LDA:
rel=0
dft='sla-vwn'
LSD:
rel=0
lsd=1
dft='sla-vwn'
RLDA
rel=2
rel_dist='average'
dft='rxc-vwn'
ScRLDA:
rel=1
dft='rxc-vwn'
</pre></blockquote>
</blockquote>
</blockquote>
</td></tr>
</table>
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