mirror of https://gitlab.com/QEF/q-e.git
2106 lines
118 KiB
HTML
2106 lines
118 KiB
HTML
<html>
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<head>
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<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
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<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
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<style>
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body {
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background-color:#ffffff;
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font:normal 14px/1.8em arial, helvetica, sans-serif;
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width:900px;
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text-align:justify;
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margin: 30 10 10 30;
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}
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h1 {
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font-size:24px;
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}
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h2 {
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font-size:18px;
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}
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h3 {
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font-size:16px;
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}
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pre, tt, code {
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font-size:14px;
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}
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.syntax, .syntax table {
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font-size:14px;
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}
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span.namelist {
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color: #214478;
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}
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span.card {
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color: #782167;
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}
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span.flag {
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color: #008000;
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font-weight: bold;
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}
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</style>
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<title>ld1.x: input description</title>
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</head>
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<body>
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<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
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<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; ">
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<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
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<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
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ld1.x / / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</span>
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</h2>
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</th></tr>
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<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
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<blockquote style="margin-bottom: 2em;">
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<h3>TABLE OF CONTENTS</h3>
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<blockquote>
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<p><a href="#idm3">INTRODUCTION</a></p>
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<p><a href="#idm4">&INPUT</a></p>
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<blockquote>
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<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>
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</blockquote>
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<p><a href="#idm140">AllElectronCards</a></p>
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<blockquote>
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<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>
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||
</blockquote>
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||
<p><a href="#idm172">&INPUTP</a></p>
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||
<blockquote>
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||
<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>
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||
</blockquote>
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||
<p><a href="#idm274">PseudoPotentialGenerationCards</a></p>
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||
<blockquote>
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<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>
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<p><a href="#idm321">&TEST</a></p>
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||
<blockquote>
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<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>
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||
</blockquote>
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||
<p><a href="#idm371">PseudoPotentialTestCards</a></p>
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||
<blockquote>
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||
<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>
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<p><a href="#idm425">Notes</a></p>
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<blockquote><a href="#idm427">Output files written</a></blockquote>
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<blockquote><a href="#idm429">Recipes to reproduce old all-electron atomic results with the ld1 program</a></blockquote>
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</blockquote>
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</blockquote>
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||
<blockquote>
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<a name="idm3"></a><h3>INTRODUCTION</h3>
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<blockquote><pre>
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Input data cards for ld1.x program:
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Always present:
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1 namelist &input
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1.1 optional cards for all-electron calculations
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Needed for PP generation:
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2 namelist &inputp
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2.1 additional cards for PP generation
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Needed for pseudo-potential (PP) test. optional for PP generation:
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3 namelist &test
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3.1 optional cards for PP test
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</pre></blockquote>
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</blockquote>
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<a name="idm4"></a><a name="INPUT"></a><table border="0" width="100%" style="margin-bottom: 20;">
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<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>
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</h2></th></tr>
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<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>
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<p><b> This namelist is always needed !
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</b></p>
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<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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">title</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> OPTIONAL
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> A string describing the job.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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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>
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<p><b> Either:
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</b></p>
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<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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">zed</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#atom">atom</a></td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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The nuclear charge (1 < zed < 100).
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<b>IMPORTANT:</b>
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Specify either <a href="#zed">zed</a> OR <a href="#atom">atom</a>, not both!
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<p><b> Or:
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</b></p>
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<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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">atom</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#zed">zed</a></td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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Atomic symbol: atom='H', 'He', 'Be', etc.
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<b>IMPORTANT:</b>
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Specify either <a href="#atom">atom</a> OR <a href="#zed">zed</a>, not both!
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</pre></blockquote></td></tr>
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||
</table>
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||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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||
</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>
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<p><b> Radial grid parameters:
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</b></p>
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<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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">xmin</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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-7.0 if <a href="#iswitch">iswitch</a>>1 or <a href="#rel">rel</a>=0,
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-8.0 otherwise
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</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#dx">dx</a></td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Radial grid parameter.
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</pre></blockquote></td></tr>
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</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dx</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
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0.0125 if <a href="#iswitch">iswitch</a>>1,
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0.008 otherwise
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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Radial grid parameter.
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The radial grid is: r(i+1) = exp(xmin+i*dx)/zed a.u.
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</pre></blockquote></td></tr>
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||
</table>
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<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
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<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;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rmax</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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</tr>
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<tr>
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||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 100.0 a.u.
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Outermost grid point.
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</pre></blockquote></td></tr>
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||
</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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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
|
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</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>
|
||
<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> 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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||
<a name="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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<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="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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
<a name="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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<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="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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<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>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</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>
|
||
<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="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>
|
||
<small>
|
||
This file has been created by helpdoc utility on Fri Dec 15 09:56:01 CET 2023.
|
||
</small>
|
||
</body>
|
||
</html>
|