mirror of https://gitlab.com/QEF/q-e.git
1594 lines
94 KiB
HTML
1594 lines
94 KiB
HTML
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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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.syntax, .syntax table {
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span.namelist {
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font-weight: bold;
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</style>
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<title>ph.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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ph.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.4)</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="#idm15">Line-of-input:</a> <a href="#idm16">title_line</a></p>
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<p><a href="#idm18">&INPUTPH</a></p>
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<blockquote>
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<a href="#idm19">amass</a> | <a href="#idm22">outdir</a> | <a href="#idm27">prefix</a> | <a href="#idm30">niter_ph</a> | <a href="#idm33">tr2_ph</a> | <a href="#idm36">alpha_mix(niter)</a> | <a href="#idm39">nmix_ph</a> | <a href="#idm42">verbosity</a> | <a href="#idm48">reduce_io</a> | <a href="#idm53">max_seconds</a> | <a href="#idm56">dftd3_hess</a> | <a href="#idm59">fildyn</a> | <a href="#idm62">fildrho</a> | <a href="#idm69">fildvscf</a> | <a href="#idm72">epsil</a> | <a href="#idm79">lrpa</a> | <a href="#idm82">lnoloc</a> | <a href="#idm85">trans</a> | <a href="#idm92">lraman</a> | <a href="#idm98">eth_rps</a> | <a href="#idm101">eth_ns</a> | <a href="#idm104">dek</a> | <a href="#idm107">recover</a> | <a href="#idm110">low_directory_check</a> | <a href="#idm113">only_init</a> | <a href="#idm116">qplot</a> | <a href="#idm119">q2d</a> | <a href="#idm122">q_in_band_form</a> | <a href="#idm125">electron_phonon</a> | <a href="#idm150">el_ph_nsigma</a> | <a href="#idm153">el_ph_sigma</a> | <a href="#idm159">ahc_dir</a> | <a href="#idm162">ahc_nbnd</a> | <a href="#idm165">ahc_nbndskip</a> | <a href="#idm173">skip_upperfan</a> | <a href="#idm176">lshift_q</a> | <a href="#idm179">zeu</a> | <a href="#idm185">zue</a> | <a href="#idm190">elop</a> | <a href="#idm193">fpol</a> | <a href="#idm197">ldisp</a> | <a href="#idm203">nogg</a> | <a href="#idm206">asr</a> | <a href="#idm209">ldiag</a> | <a href="#idm214">lqdir</a> | <a href="#idm219">search_sym</a> | <a href="#idm223">nq1</a> | <a href="#idm224">nq2</a> | <a href="#idm225">nq3</a> | <a href="#idm230">nk1</a> | <a href="#idm231">nk2</a> | <a href="#idm232">nk3</a> | <a href="#idm233">k1</a> | <a href="#idm234">k2</a> | <a href="#idm235">k3</a> | <a href="#idm244">diagonalization</a> | <a href="#idm250">read_dns_bare</a> | <a href="#idm253">ldvscf_interpolate</a> | <a href="#idm259">wpot_dir</a> | <a href="#idm264">do_long_range</a> | <a href="#idm267">do_charge_neutral</a> | <a href="#idm273">start_irr</a> | <a href="#idm283">last_irr</a> | <a href="#idm293">nat_todo</a> | <a href="#idm298">modenum</a> | <a href="#idm303">start_q</a> | <a href="#idm314">last_q</a> | <a href="#idm326">dvscf_star</a> | <a href="#idm334">drho_star</a>
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</blockquote>
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<p><a href="#idm346">Line-of-input:</a> <a href="#idm347"> xq(1) xq(2) xq(3)
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</a></p>
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<p><a href="#idm355">qPointsSpecs</a></p>
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<blockquote>
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<a href="#idm358">nqs</a> | <a href="#idm366">xq1</a> | <a href="#idm367">xq2</a> | <a href="#idm368">xq3</a> | <a href="#idm369">nq</a>
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</blockquote>
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<p><a href="#idm373">Line-of-input:</a> <a href="#idm374"> atom(1) atom(2) ... atom(nat_todo)
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</a></p>
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<p><a href="#idm378"> ADDITIONAL INFORMATION </a></p>
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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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<b>Input data format:</b> { } = optional, [ ] = it depends, # = comment
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<b>Structure of the input data:</b>
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===============================================================================
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title_line
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<b>&INPUTPH</b>
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...
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<b>/</b>
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[ xq(1) xq(2) xq(3) ] <i># if <a href="#ldisp">ldisp</a> != .true. and <a href="#qplot">qplot</a> != .true.</i>
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[ nqs <i># if <a href="#qplot">qplot</a> == .true. </i>
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xq(1,i) xq(2,i) xq(3,1) nq(1)
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...
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xq(1,nqs) xq(2,nqs) xq(3,nqs) nq(nqs) ]
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[ atom(1) atom(2) ... atom(nat_todo) ] <i># if <a href="#nat_todo">nat_todo</a> was specified</i>
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</pre></blockquote>
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</blockquote>
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<a name="idm15"></a><table border="0" width="100%" style="margin-bottom: 20; ">
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<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
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Line of input
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</h3></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: 100%; "><tbody>
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<tr><td>
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<h3>Syntax:</h3>
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<blockquote>
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<i><a href="#idm16">title_line</a></i> </blockquote>
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</td></tr>
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<tr><td>
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<h3>Description of items:</h3>
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<blockquote>
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<a name="idm16"></a><a name="title_line"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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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_line</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><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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Title of the job, i.e., a line that is reprinted on output.
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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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</blockquote>
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</td></tr>
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</tbody></table></td></tr>
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</table>
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<a name="idm18"></a><a name="INPUTPH"></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>INPUTPH</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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<a name="idm19"></a><a name="amass"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">amass(i), i=1,ntyp</th>
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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; "> 0.0
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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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Atomic mass [amu] of each atomic type.
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If not specified, masses are read from data file.
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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="idm22"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</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>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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value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
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<br> current directory ('./') 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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Directory containing input, output, and scratch files;
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must be the same as specified in the calculation of
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the unperturbed system.
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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="idm27"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</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>Default:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'pwscf'
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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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Prepended to input/output filenames; must be the same
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used in the calculation of unperturbed system.
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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="idm30"></a><a name="niter_ph"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">niter_ph</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</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; "> maxter=100
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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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Maximum number of iterations in a scf step. If you want
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more than 100, edit variable "maxter" in PH/phcom.f90
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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>
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<a name="idm33"></a><a name="tr2_ph"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">tr2_ph</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; "> 1e-12
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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;"> Threshold for self-consistency.
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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="alpha_mix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">alpha_mix(niter)</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>
|
||
<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; "> alpha_mix(1)=0.7
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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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Mixing factor (for each iteration) for updating
|
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the scf potential:
|
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|
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vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
|
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</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm39"></a><a name="nmix_ph"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nmix_ph</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 4
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Number of iterations used in potential mixing. Using a larger value (8~20)
|
||
can significantly speed up convergence, at the cost of using more memory.
|
||
</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="verbosity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">verbosity</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'default'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;"> Options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'debug'</span>, <span class="flag">'high'</span>, <span class="flag">'medium'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> verbose output
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'low'</span>, <span class="flag">'default'</span>, <span class="flag">'minimal'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> short output
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm48"></a><a name="reduce_io"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">reduce_io</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Reduce I/O to the strict minimum.
|
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|
||
<b>BEWARE:</b> If the input flag <a href="#reduce_io">reduce_io</a>=.true. was
|
||
used, it is not allowed to restart from an interrupted
|
||
run.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm53"></a><a name="max_seconds"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">max_seconds</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.d7
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Maximum allowed run time before the job stops smoothly.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm56"></a><a name="dftd3_hess"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dftd3_hess</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'prefix.hess'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
File where the D3 dispersion hessian matrix is read. Set to
|
||
'automatic.hess' to enable automatic mode (experimental). In
|
||
this mode, D3 Hessian is computed if 'automatic.hess' file is
|
||
missing.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm59"></a><a name="fildyn"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fildyn</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'matdyn'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> File where the dynamical matrix is written.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm62"></a><a name="fildrho"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fildrho</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
File where the charge density responses are written. Note that the file
|
||
will actually be saved as <b>${outdir}/_ph0/${prefix}.${fildrho}1</b>
|
||
where <b>${outdir},</b> <b>${prefix}</b> and <b>${fildrho}</b> are the values of the
|
||
corresponding input variables
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm69"></a><a name="fildvscf"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fildvscf</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
File where the the potential variation is written
|
||
(for later use in electron-phonon calculation, see also fildrho).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm72"></a><a name="epsil"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">epsil</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. in a q=0 calculation for a non metal the
|
||
macroscopic dielectric constant of the system is
|
||
computed. Do not set <a href="#epsil">epsil</a> to .true. if you have a
|
||
metallic system or q/=0: the code will complain and stop.
|
||
|
||
Note: the input value of <a href="#epsil">epsil</a> will be ignored if <a href="#ldisp">ldisp</a>=.true.
|
||
(the code will automatically set <a href="#epsil">epsil</a> to .false. for metals,
|
||
to .true. for insulators: see routine PHonon/PH/prepare_q.f90).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm79"></a><a name="lrpa"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lrpa</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. the dielectric constant is calculated at the
|
||
RPA level with DV_xc=0.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm82"></a><a name="lnoloc"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lnoloc</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. the dielectric constant is calculated without
|
||
local fields, i.e. by setting DV_H=0 and DV_xc=0.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm85"></a><a name="trans"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">trans</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .true.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .false. the phonons are not computed.
|
||
If <a href="#trans">trans</a> .and. <a href="#epsil">epsil</a> are both .true.,
|
||
the effective charges are calculated.
|
||
If <a href="#ldisp">ldisp</a> is .true., <a href="#trans">trans</a>=.false. is overridden
|
||
(except for the case of electron-phonon calculations)
|
||
</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="lraman"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lraman</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. calculate non-resonant Raman coefficients
|
||
using second-order response as in:
|
||
M. Lazzeri and F. Mauri, <a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.90.036401">PRL 90, 036401 (2003)</a>.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<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> Optional variables for Raman:
|
||
</b></p>
|
||
<a name="idm98"></a><a name="eth_rps"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">eth_rps</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.0d-9
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Threshold for calculation of Pc R |psi>.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm101"></a><a name="eth_ns"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">eth_ns</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.0e-12
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Threshold for non-scf wavefunction calculation.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm104"></a><a name="dek"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dek</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.0e-3
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> Delta_xk used for wavefunction derivation wrt k.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</td></tr></table>
|
||
<a name="idm107"></a><a name="recover"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">recover</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> If .true. restart from an interrupted run.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm110"></a><a name="low_directory_check"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">low_directory_check</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. search in the phsave directory only the
|
||
quantities requested in input.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm113"></a><a name="only_init"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">only_init</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. only the bands and other initialization quantities are calculated.
|
||
(used for GRID parallelization)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm116"></a><a name="qplot"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">qplot</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;"> If .true. a list of q points is read from input.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm119"></a><a name="q2d"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">q2d</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. three q points and relative weights are
|
||
read from input. The three q points define the rectangle
|
||
q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where
|
||
0< l,m < 1. The weights are integer and those of points two
|
||
and three are the number of points in the two directions.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm122"></a><a name="q_in_band_form"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">q_in_band_form</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
This flag is used only when qplot is .true. and q2d is
|
||
.false.. When .true. each couple of q points q(:,i+1) and
|
||
q(:,i) define the line from q(:,i) to q(:,i+1) and nq
|
||
points are generated along that line. nq is the weigth of
|
||
q(:,i). When .false. only the list of q points given as
|
||
input is calculated. The weights are not used.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm125"></a><a name="electron_phonon"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">electron_phonon</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> ' '
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Options are:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'simple'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Electron-phonon lambda coefficients are computed
|
||
for a given q and a grid of k-points specified by
|
||
the variables <a href="#nk1">nk1</a>, <a href="#nk2">nk2</a>, <a href="#nk3">nk3</a>, <a href="#k1">k1</a>, <a href="#k2">k2</a>, <a href="#k3">k3</a>.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'interpolated'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Electron-phonon is calculated by interpolation
|
||
over the Brillouin Zone as in M. Wierzbowska, et
|
||
al. <a href="https://arxiv.org/abs/cond-mat/0504077">arXiv:cond-mat/0504077</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'lambda_tetra'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
The electron-phonon coefficient \lambda_{q \nu}
|
||
is calculated with the optimized tetrahedron method.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'gamma_tetra'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
The phonon linewidth \gamma_{q \nu} is calculated
|
||
from the electron-phonon interactions
|
||
using the optimized tetrahedron method.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'epa'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Electron-phonon coupling matrix elements are written
|
||
to file prefix.epa.k for further processing by program
|
||
epa.x which implements electron-phonon averaged (EPA)
|
||
approximation as described in G. Samsonidze & B. Kozinsky,
|
||
Adv. Energy Mater. 2018, 1800246 <a href="https://doi.org/10.1002/aenm.201800246">doi:10.1002/aenm.201800246</a>
|
||
<a href="https://arxiv.org/abs/1511.08115">arXiv:1511.08115</a>
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'ahc'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Quantities required for the calculation of phonon-induced
|
||
electron self-energy are computed and written to the directory
|
||
<a href="#ahc_dir">ahc_dir</a>. The output files can be read by postahc.x for
|
||
the calculation of electron self-energy.
|
||
Available for both metals and insulators.
|
||
<a href="#trans">trans</a>=.false. is required.
|
||
</pre></dd>
|
||
</dl>
|
||
<pre style="margin-bottom: -1em;">
|
||
For metals only, requires gaussian smearing (except for 'ahc').
|
||
|
||
If <a href="#trans">trans</a>=.true., the lambdas are calculated in the same
|
||
run, using the same k-point grid for phonons and lambdas.
|
||
If <a href="#trans">trans</a>=.false., the lambdas are calculated using
|
||
previously saved DeltaVscf in <a href="#fildvscf">fildvscf</a>, previously saved
|
||
dynamical matrix, and the present punch file. This allows
|
||
the use of a different (larger) k-point grid.
|
||
</pre>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm150"></a><a name="el_ph_nsigma"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">el_ph_nsigma</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 10
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The number of double-delta smearing values used in an
|
||
electron-phonon coupling calculation.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm153"></a><a name="el_ph_sigma"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">el_ph_sigma</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.02
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The spacing between double-delta smearing values used in
|
||
an electron-phonon coupling calculation.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<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> Variables for <a href="#electron_phonon">electron_phonon</a> = 'ahc':
|
||
</b></p>
|
||
<a name="idm159"></a><a name="ahc_dir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ahc_dir</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> outdir // 'ahc_dir/'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Directory where the output binary files are written.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm162"></a><a name="ahc_nbnd"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ahc_nbnd</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> REQUIRED
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Number of bands for which the electron self-energy is to be computed.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm165"></a><a name="ahc_nbndskip"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ahc_nbndskip</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Number of bands to exclude when computing the self-energy. Self-energy
|
||
is computed for bands with indices from <a href="#ahc_nbndskip">ahc_nbndskip</a>+1 to
|
||
<a href="#ahc_nbndskip">ahc_nbndskip</a>+<a href="#ahc_nbnd">ahc_nbnd</a>. <a href="#ahc_nbndskip">ahc_nbndskip</a>+<a href="#ahc_nbnd">ahc_nbnd</a> cannot
|
||
exceed nbnd of the preceding SCF or NSCF calculation.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm173"></a><a name="skip_upperfan"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">skip_upperfan</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true., skip calculation of the upper Fan self-energy, which
|
||
involves solving the Sternheimer equation.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</td></tr></table>
|
||
<a name="idm176"></a><a name="lshift_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lshift_q</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Use a wave-vector grid displaced by half a grid step
|
||
in each direction - meaningful only when ldisp is .true.
|
||
When this option is set, the q2r.x code cannot be used.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm179"></a><a name="zeu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">zeu</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> zeu=<a href="#epsil">epsil</a>
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. in a q=0 calculation for a non metal the
|
||
effective charges are computed from the dielectric
|
||
response. This is the default algorithm. If <a href="#epsil">epsil</a>=.true.
|
||
and <a href="#zeu">zeu</a>=.false. only the dielectric tensor is calculated.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm185"></a><a name="zue"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">zue</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. in a q=0 calculation for a non metal the
|
||
effective charges are computed from the phonon
|
||
density responses. This is an alternative algorithm,
|
||
different from the default one (if <a href="#trans">trans</a> .and. <a href="#epsil">epsil</a> )
|
||
The results should be the same within numerical noise.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm190"></a><a name="elop"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">elop</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. calculate electro-optic tensor.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm193"></a><a name="fpol"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">fpol</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. calculate dynamic polarizabilities
|
||
Requires <a href="#epsil">epsil</a>=.true. ( experimental stage:
|
||
see example09 for calculation of methane ).
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm197"></a><a name="ldisp"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ldisp</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. the run calculates phonons for a grid of
|
||
q-points specified by <a href="#nq1">nq1</a>, <a href="#nq2">nq2</a>, <a href="#nq3">nq3</a> - for direct
|
||
calculation of the entire phonon dispersion.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm203"></a><a name="nogg"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nogg</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. disable the "gamma_gamma" trick used to speed
|
||
up calculations at q=0 (phonon wavevector) if the sum over
|
||
the Brillouin Zone includes k=0 only. The gamma_gamma
|
||
trick exploits symmetry and acoustic sum rule to reduce
|
||
the number of linear response calculations to the strict
|
||
minimum, as it is done in code phcg.x.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm206"></a><a name="asr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">asr</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Apply Acoustic Sum Rule to dynamical matrix, effective charges
|
||
Works only in conjunction with "gamma_gamma" tricks (see above)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm209"></a><a name="ldiag"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ldiag</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. forces the diagonalization of the dynamical
|
||
matrix also when only a part of the dynamical matrix
|
||
has been calculated. It is used together with <a href="#start_irr">start_irr</a>
|
||
and <a href="#last_irr">last_irr</a>. If all modes corresponding to a
|
||
given irreducible representation have been calculated,
|
||
the phonon frequencies of that representation are
|
||
correct. The others are zero or wrong. Use with care.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm214"></a><a name="lqdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">lqdir</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. ph.x creates inside outdir a separate subdirectory
|
||
for each q vector. The flag is set to .true. when <a href="#ldisp">ldisp</a>=.true.
|
||
and <a href="#fildvscf">fildvscf</a> /= ' ' or when an electron-phonon
|
||
calculation is performed. The induced potential is saved
|
||
separately for each q inside the subdirectories.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm219"></a><a name="search_sym"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">search_sym</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .true.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Set it to .false. if you want to disable the mode
|
||
symmetry analysis.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<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="idm223"></a><a name="nq1"></a>nq1, <a name="idm224"></a><a name="nq2"></a>nq2, <a name="idm225"></a><a name="nq3"></a>nq3</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0,0,0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Parameters of the Monkhorst-Pack grid (no offset) used
|
||
when <a href="#ldisp">ldisp</a>=.true. Same meaning as for nk1, nk2, nk3
|
||
in the input of pw.x.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<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="idm230"></a><a name="nk1"></a>nk1, <a name="idm231"></a><a name="nk2"></a>nk2, <a name="idm232"></a><a name="nk3"></a>nk3, <a name="idm233"></a><a name="k1"></a>k1, <a name="idm234"></a><a name="k2"></a>k2, <a name="idm235"></a><a name="k3"></a>k3</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0,0,0,0,0,0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
When these parameters are specified the phonon program
|
||
runs a pw non-self consistent calculation with a different
|
||
k-point grid thant that used for the charge density.
|
||
This occurs even in the Gamma case.
|
||
<a href="#nk1">nk1</a>, <a href="#nk2">nk2</a>, <a href="#nk3">nk3</a> are the parameters of the Monkhorst-Pack grid
|
||
with offset determined by <a href="#k1">k1</a>, <a href="#k2">k2</a>, <a href="#k3">k3</a>.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm244"></a><a name="diagonalization"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">diagonalization</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'david'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote>
|
||
<pre style="margin-bottom: -1em;">
|
||
Diagonalization method for the non-SCF calculations.
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'david'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Davidson iterative diagonalization with overlap matrix
|
||
(default). Fast, may in some rare cases fail.
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><span class="flag">'cg'</span> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
Conjugate-gradient-like band-by-band diagonalization.
|
||
Slower than 'david' but uses less memory and is
|
||
(a little bit) more robust.
|
||
</pre></dd>
|
||
</dl>
|
||
</blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm250"></a><a name="read_dns_bare"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">read_dns_bare</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true. the PH code tries to read three files in the DFPT+U
|
||
calculation: dns_orth, dns_bare, d2ns_bare.
|
||
dns_orth and dns_bare are the first-order variations of
|
||
the occupation matrix, while d2ns_bare is the second-order
|
||
variation of the occupation matrix. These matrices are
|
||
computed only once during the DFPT+U calculation. However,
|
||
their calculation (especially of d2ns_bare) is computationally
|
||
expensive, this is why they are written to file and then can be
|
||
read (e.g. for restart) in order to save time.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm253"></a><a name="ldvscf_interpolate"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ldvscf_interpolate</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true., use Fourier interpolation of phonon potential
|
||
to compute the induced part of phonon potential at each
|
||
q point. Results of a dvscf_q2r.x run is needed.
|
||
Requires <a href="#trans">trans</a> = .false..
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<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> Optional variables for dvscf interpolation:
|
||
</b></p>
|
||
<a name="idm259"></a><a name="wpot_dir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wpot_dir</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> outdir // 'w_pot/'
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Directory where the w_pot binary files are written.
|
||
Must be the same with <a href="#wpot_dir">wpot_dir</a> used in dvscf_q2r.x.
|
||
The real space potential files are stored in <a href="#wpot_dir">wpot_dir</a>
|
||
with names ${prefix}.wpot.irc${irc}//"1".
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm264"></a><a name="do_long_range"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">do_long_range</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true., add the long-range part of the potential
|
||
to the Fourier interpolated potential as in:
|
||
S. Ponce et al, J. Chem. Phys. 143, 102813 (2015).
|
||
Reads dielectric matrix and Born effective charges from
|
||
the ${wpot_dir}/tensors.dat file, written in dvscf_q2r.x.
|
||
Currently, only the dipole (Frohlich) part is implemented.
|
||
The quadrupole part is not implemented.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm267"></a><a name="do_charge_neutral"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">do_charge_neutral</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
If .true., impose charge neutrality on the Born effective
|
||
charges. Used only if <a href="#do_long_range">do_long_range</a> = .true..
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</td></tr></table>
|
||
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||
<p><b> Specification of irreducible representation
|
||
</b></p>
|
||
<a name="idm273"></a><a name="start_irr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">start_irr</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#last_irr">last_irr</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Perform calculations only from <a href="#start_irr">start_irr</a> to <a href="#last_irr">last_irr</a>
|
||
irreducible representations.
|
||
|
||
IMPORTANT:
|
||
* <a href="#start_irr">start_irr</a> must be <= 3*nat
|
||
* do not specify <a href="#nat_todo">nat_todo</a> together with
|
||
<a href="#start_irr">start_irr</a>, <a href="#last_irr">last_irr</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm283"></a><a name="last_irr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_irr</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 3*nat
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#start_irr">start_irr</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Perform calculations only from <a href="#start_irr">start_irr</a> to <a href="#last_irr">last_irr</a>
|
||
irreducible representations.
|
||
|
||
IMPORTANT:
|
||
* <a href="#start_irr">start_irr</a> must be <= 3*nat
|
||
* do not specify <a href="#nat_todo">nat_todo</a> together with
|
||
<a href="#start_irr">start_irr</a>, <a href="#last_irr">last_irr</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm293"></a><a name="nat_todo"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nat_todo</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0, i.e. displace all atoms
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Choose the subset of atoms to be used in the linear response
|
||
calculation: <a href="#nat_todo">nat_todo</a> atoms, specified in input (see below)
|
||
are displaced. Can be used to estimate modes for a molecule
|
||
adsorbed over a surface without performing a full fledged
|
||
calculation. Use with care, at your own risk, and be aware
|
||
that this is an approximation and may not work.
|
||
IMPORTANT:
|
||
* <a href="#nat_todo">nat_todo</a> <= nat
|
||
* if linear-response is calculated for a given atom, it
|
||
should also be done for all symmetry-equivalent atoms,
|
||
or else you will get incorrect results
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm298"></a><a name="modenum"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">modenum</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
For single-mode phonon calculation : modenum is the index of the
|
||
irreducible representation (irrep) into which the reducible
|
||
representation formed by the 3*nat atomic displacements are
|
||
decomposed in order to perform the phonon calculation.
|
||
Note that a single-mode calculation will not give you the
|
||
frequency of a single phonon mode: in general, the selected
|
||
"modenum" is not an eigenvector. What you get on output is
|
||
a column of the dynamical matrix.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</td></tr></table>
|
||
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||
<p><b> q-point specification
|
||
</b></p>
|
||
<a name="idm303"></a><a name="start_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">start_q</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#last_q">last_q</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Used only when ldisp=.true..
|
||
Computes only the q points from <a href="#start_q">start_q</a> to <a href="#last_q">last_q</a>.
|
||
|
||
IMPORTANT:
|
||
* <a href="#start_q">start_q</a> must be <= <a href="#nqs">nqs</a> (number of q points found)
|
||
* do not specify <a href="#nat_todo">nat_todo</a> together with
|
||
<a href="#start_q">start_q</a>, <a href="#last_q">last_q</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm314"></a><a name="last_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_q</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> number of q points
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#start_q">start_q</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Used only when <a href="#ldisp">ldisp</a>=.true..
|
||
Computes only the q points from <a href="#start_q">start_q</a> to <a href="#last_q">last_q</a>.
|
||
|
||
IMPORTANT
|
||
* <a href="#last_q">last_q</a> must be <= <a href="#nqs">nqs</a> (number of q points)
|
||
* do not specify <a href="#nat_todo">nat_todo</a> together with
|
||
<a href="#start_q">start_q</a>, <a href="#last_q">last_q</a>
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm326"></a><a name="dvscf_star"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dvscf_star</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRUCTURE</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> disabled
|
||
</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
It contains the following components:
|
||
|
||
<b>dvscf_star%open</b> (logical, default: .false.)
|
||
<b>dvscf_star%dir</b> (character, default: outdir//"Rotated_DVSCF" or the
|
||
ESPRESSO_FILDVSCF_DIR environment variable)
|
||
<b>dvscf_star%ext</b> (character, default: "dvscf") the extension to use
|
||
for the name of the output files, see below
|
||
<b>dvscf_star%basis</b> (character, default: "cartesian") the basis on which
|
||
the rotated dvscf will be saved
|
||
<b>dvscf_star%pat</b> (logical, default: false) save an optional file with the
|
||
displacement patterns and q vector for each dvscf file
|
||
|
||
IF dvscf_star%open is .true. use symmetry to compute and store the variation
|
||
of the self-consistent potential on every q* in the star of the present q.
|
||
|
||
The rotated dvscf will then be stored in directory dvscf_star%dir with name
|
||
prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates
|
||
of the q-point, expressed as fractions in crystalline coordinates
|
||
(notice that ph.x reads q-points in cartesian coordinates).
|
||
E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4"
|
||
|
||
The dvscf can be represented on a basis of cartesian 1-atom displacements
|
||
(dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point
|
||
(dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'.
|
||
Each dvscf file comes with a corresponding pattern file with an additional ".pat"
|
||
suffix; this file contains information about the basis and the q-point of the dvscf.
|
||
|
||
Note: rotating dvscf can require a large amount of RAM memory and can be i/o
|
||
intensive; in its current implementation all the operations are done
|
||
on a single processor.
|
||
Note2: this feature is currently untested with image parallelisation.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<a name="idm334"></a><a name="drho_star"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">drho_star</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRUCTURE</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> disabled
|
||
</td>
|
||
</tr>
|
||
<tr>
|
||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>See:</i></td>
|
||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "><a href="#dvscf_star">dvscf_star</a></td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
It contains the following components:
|
||
|
||
<b>drho_star%open</b> (logical, default: .false.)
|
||
<b>drho_star%dir</b> (character, default: outdir//"Rotated_DRHO" or the
|
||
ESPRESSO_FILDRHO_DIR environment variable)
|
||
<b>drho_star%ext</b> (character, default: "drho") the extension to use
|
||
for the name of the output files, see below
|
||
<b>drho_star%basis</b> (character, default: "modes") the basis on which
|
||
the rotated drho will be saved
|
||
<b>drho_star%pat</b> (logical, default: true) save an optional file with the
|
||
displacement patterns and q vector for each drho file
|
||
|
||
Like <a href="#dvscf_star">dvscf_star</a>, but for the perturbation of the charge density.
|
||
Notice that the defaults are different.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</td></tr></table>
|
||
</td></tr></tbody></table></td></tr>
|
||
</table>
|
||
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
|
||
<b>IF </b><tt><em>ldisp != .true. and qplot != .true.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||
<a name="idm346"></a><table border="0" width="100%" style="margin-bottom: 20; ">
|
||
<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
|
||
Line of input
|
||
</h3></th></tr>
|
||
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%; "><tbody>
|
||
<tr><td>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<i><a href="#idm347"> xq(1) xq(2) xq(3)
|
||
</a></i> </blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm347"></a><a name="xq_list"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "> xq(1) xq(2) xq(3)
|
||
</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The phonon wavevector, in units of 2pi/a0
|
||
(a0 = lattice parameter).
|
||
Not used if <a href="#ldisp">ldisp</a>=.true. or <a href="#qplot">qplot</a>=.true.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
</td></tr></table></blockquote>
|
||
<b>ELSEIF </b><tt><em>qplot == .true.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||
<p><b> Specification of q points when <a href="#qplot">qplot</a> == .true.
|
||
</b></p>
|
||
<a name="idm355"></a><a name="qPointsSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
|
||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
|
||
Card: <span class="card">qPointsSpecs</span> </h2></th></tr>
|
||
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
|
||
<tr><td>
|
||
<h3>Syntax:</h3>
|
||
<blockquote><div class="syntax">
|
||
<i><a href="#idm358">nqs</a></i> <br><a name="idm361"></a><table>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm366">xq1(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm367">xq2(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm368">xq3(1)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm369">nq(1)</a></i> </td>
|
||
</tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm366">xq1(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm367">xq2(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm368">xq3(2)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm369">nq(2)</a></i> </td>
|
||
</tr>
|
||
<tr><td colspan="2"> . . .</td></tr>
|
||
<tr>
|
||
<td style="white-space:nowrap"> <i><a href="#idm366">xq1(nqs)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm367">xq2(nqs)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm368">xq3(nqs)</a></i> </td>
|
||
<td style="white-space:nowrap"> <i><a href="#idm369">nq(nqs)</a></i> </td>
|
||
</tr>
|
||
</table>
|
||
</div></blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm358"></a><a name="nqs"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nqs</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Number of q points in the list. Used only if <a href="#qplot">qplot</a>=.true.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
|
||
<a name="xq1"><a name="idm366">xq1</a></a>, <a name="xq2"><a name="idm367">xq2</a></a>, <a name="xq3"><a name="idm368">xq3</a></a>
|
||
</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
q-point coordinates; used only with <a href="#ldisp">ldisp</a>=.true. and qplot=.true.
|
||
The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter).
|
||
The meaning of these q points and their weights nq depend on the
|
||
flags q2d and q_in_band_form. (NB: nq is integer)
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<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="nq"><a name="idm369">nq</a></a></th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
The weight of the q-point; the meaning of nq depends
|
||
on the flags q2d and q_in_band_form.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
</td></tr></table></blockquote>
|
||
</td></tr></table>
|
||
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
|
||
<b>IF </b><tt><em>nat_todo was specified</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
|
||
<a name="idm373"></a><table border="0" width="100%" style="margin-bottom: 20; ">
|
||
<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
|
||
Line of input
|
||
</h3></th></tr>
|
||
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%; "><tbody>
|
||
<tr><td>
|
||
<h3>Syntax:</h3>
|
||
<blockquote>
|
||
<i><a href="#idm374"> atom(1) atom(2) ... atom(nat_todo)
|
||
</a></i> </blockquote>
|
||
</td></tr>
|
||
<tr><td>
|
||
<h3>Description of items:</h3>
|
||
<blockquote>
|
||
<a name="idm374"></a><a name="nat_todo_list"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||
<tr>
|
||
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "> atom(1) atom(2) ... atom(nat_todo)
|
||
</th>
|
||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||
</tr>
|
||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||
Contains the list of indices of atoms used in the
|
||
calculation if <a href="#nat_todo">nat_todo</a> is specified.
|
||
</pre></blockquote></td></tr>
|
||
</table>
|
||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||
</blockquote>
|
||
</td></tr>
|
||
</tbody></table></td></tr>
|
||
</table>
|
||
</td></tr></table></blockquote>
|
||
</td></tr></table>
|
||
<blockquote>
|
||
<a name="idm378"><h3> ADDITIONAL INFORMATION </h3></a>
|
||
<blockquote><pre>
|
||
NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory
|
||
a file for each representation of each q point. This file is called
|
||
dynmat.#iq.#irr.xml where #iq is the number of the q point and #irr
|
||
is the number of the representation. These files contain the
|
||
contribution to the dynamical matrix of the irr representation for the
|
||
iq point.
|
||
|
||
If <a href="#recover">recover</a>=.true. ph.x does not recalculate the
|
||
representations already saved in the tmp_dir/_ph0/{prefix}.phsave
|
||
directory. Moreover ph.x writes on the files patterns.#iq.xml in the
|
||
tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it
|
||
is using. If <a href="#recover">recover</a>=.true. ph.x does not recalculate the
|
||
displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory.
|
||
|
||
This mechanism allows:
|
||
|
||
1) To recover part of the ph.x calculation even if the recover file
|
||
or files are corrupted. You just remove the _ph0/{prefix}.recover
|
||
files from the tmp_dir directory. You can also remove all the _ph0
|
||
files and keep only the _ph0/{prefix}.phsave directory.
|
||
|
||
2) To split a phonon calculation into several jobs for different
|
||
machines (or set of nodes). Each machine calculates a subset of
|
||
the representations and saves its dynmat.#iq.#irr.xml files on
|
||
its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the
|
||
dynmat.#iq.#irr.xml files in one directory and run ph.x to
|
||
collect all the dynamical matrices and diagonalize them.
|
||
|
||
NB: To split the q points in different machines, use the input
|
||
variables start_q and last_q. To split the irreducible
|
||
representations, use the input variables <a href="#start_irr">start_irr</a>, <a href="#last_irr">last_irr</a>. Please
|
||
note that different machines will use, in general, different
|
||
displacement patterns and it is not possible to recollect partial
|
||
dynamical matrices generated with different displacement patterns. A
|
||
calculation split into different machines will run as follows: A
|
||
preparatory run of ph.x with <a href="#start_irr">start_irr</a>=0, <a href="#last_irr">last_irr</a>=0 produces the sets
|
||
of displacement patterns and save them on the patterns.#iq.xml files.
|
||
These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories
|
||
of the machines where you plan to run ph.x. ph.x is run in different
|
||
machines with complementary sets of start_q, last_q, <a href="#start_irr">start_irr</a> and
|
||
<a href="#last_irr">last_irr</a> variables. All the files dynmat.#iq.#irr.xml are
|
||
collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to
|
||
collect also dynmat.#iq.0.xml). A final run of ph.x in this
|
||
machine collects all the data contained in the files and diagonalizes
|
||
the dynamical matrices. This is done requesting a complete dispersion
|
||
calculation without using start_q, last_q, <a href="#start_irr">start_irr</a>, or <a href="#last_irr">last_irr</a>.
|
||
See an example in examples/GRID_example.
|
||
|
||
On parallel machines the q point and the irreps calculations can be split
|
||
automatically using the -nimage flag. See the phonon user guide for further
|
||
information.
|
||
</pre></blockquote>
|
||
</blockquote>
|
||
</td></tr>
|
||
</table>
|
||
<small>
|
||
This file has been created by helpdoc utility on Wed Oct 16 19:27:29 CEST 2024.
|
||
</small>
|
||
</body>
|
||
</html>
|