mirror of https://gitlab.com/QEF/q-e.git
712 lines
42 KiB
HTML
712 lines
42 KiB
HTML
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<style>
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font:normal 14px/1.8em arial, helvetica, sans-serif;
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color: #008000;
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font-weight: bold;
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</style>
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<title>pw2bgw.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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pw2bgw.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.6)</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="#idm8">&INPUT_PW2BGW</a></p>
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<blockquote>
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<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm15">real_or_complex</a> | <a href="#idm20">symm_type</a> | <a href="#idm29">wfng_flag</a> | <a href="#idm32">wfng_file</a> | <a href="#idm36">wfng_kgrid</a> | <a href="#idm39">wfng_nk1</a> | <a href="#idm43">wfng_nk2</a> | <a href="#idm47">wfng_nk3</a> | <a href="#idm51">wfng_dk1</a> | <a href="#idm55">wfng_dk2</a> | <a href="#idm59">wfng_dk3</a> | <a href="#idm63">wfng_occupation</a> | <a href="#idm66">wfng_nvmin</a> | <a href="#idm70">wfng_nvmax</a> | <a href="#idm74">rhog_flag</a> | <a href="#idm77">rhog_file</a> | <a href="#idm81">rhog_nvmin</a> | <a href="#idm86">rhog_nvmax</a> | <a href="#idm89">vxcg_flag</a> | <a href="#idm93">vxcg_file</a> | <a href="#idm98">vxc0_flag</a> | <a href="#idm101">vxc0_file</a> | <a href="#idm105">vxc_flag</a> | <a href="#idm108">vxc_file</a> | <a href="#idm112">vxc_integral</a> | <a href="#idm116">vxc_diag_nmin</a> | <a href="#idm120">vxc_diag_nmax</a> | <a href="#idm124">vxc_offdiag_nmin</a> | <a href="#idm128">vxc_offdiag_nmax</a> | <a href="#idm132">vxc_zero_rho_core</a> | <a href="#idm137">vscg_flag</a> | <a href="#idm140">vscg_file</a> | <a href="#idm144">vkbg_flag</a> | <a href="#idm147">vkbg_file</a>
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</blockquote>
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</blockquote>
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</blockquote>
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<blockquote>
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<a name="idm3"></a><h3>INTRODUCTION</h3>
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<blockquote><pre>
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<b>Purpose of pw2bgw.x:</b>
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Converts the output files produced by pw.x to the input files for BerkeleyGW.
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You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW.
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You cannot use "K_POINTS gamma" in a pw.x run for BerkeleyGW.
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Use "K_POINTS { tpiba | automatic | crystal }" even for the
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Gamma-point calculation.
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It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal"
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and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
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package (see BerkeleyGW documentation for details).
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You can also run a pw.x "nscf" calculation instead of "bands", but in this
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case pw.x may generate more k-points than provided in the input file of pw.x.
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If this is the case for your calculation you will get errors in BerkeleyGW.
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Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including
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the input files for pw.x and pw2bgw.x are distributed together with the
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BerkeleyGW package.
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<b>Structure of the input data:</b>
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============================
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<b>&INPUT_PW2BGW</b>
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...
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<b>/</b>
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</pre></blockquote>
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</blockquote>
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<a name="idm8"></a><a name="INPUT_PW2BGW"></a><table border="0" width="100%" style="margin-bottom: 20;">
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<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>INPUT_PW2BGW</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="idm9"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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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; ">STRING</td>
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</tr>
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<tr>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Status:</i></td>
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<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> MANDATORY
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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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prefix of files saved by program pw.x
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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="idm12"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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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; ">STRING</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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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
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the scratch directory where the massive data-files are written
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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="idm15"></a><a name="real_or_complex"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">real_or_complex</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; "> 2
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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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1 | 2
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<b>1</b> for real flavor of BerkeleyGW (for systems with inversion symmetry and
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time-reversal symmetry) or <b>2</b> for complex flavor of BerkeleyGW (for systems
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without inversion symmetry and time-reversal symmetry)
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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="idm20"></a><a name="symm_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">symm_type</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'cubic'
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</td>
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</tr>
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<tr><td align="left" valign="top" colspan="2"><blockquote>
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<pre style="margin-bottom: -1em;">
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Options are:
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</pre>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'cubic'</span></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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</pre></dd>
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</dl>
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<dl style="margin-left: 1.5em;">
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<dt><tt><span class="flag">'hexagonal'</span></tt></dt>
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<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
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</pre></dd>
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</dl>
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<pre style="margin-bottom: -1em;">
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type of crystal system, <b>'cubic'</b> for space groups 1 ... 142 and 195 ... 230
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and <b>'hexagonal'</b> for space groups 143 ... 194. Only used if ibrav = 0 in a
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pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer
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used (except in SAPO code in BerkeleyGW). You can use the default value for
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all systems. Don't set to different values in different files for the same
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system or you will get errors in BerkeleyGW.
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</pre>
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</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="idm29"></a><a name="wfng_flag"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_flag</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</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; "> .FALSE.
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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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write wavefunctions in G-space to BerkeleyGW WFN 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="idm32"></a><a name="wfng_file"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_file</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</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; "> 'WFN'
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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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name of BerkeleyGW WFN output file. Not used if <a href="#wfng_flag">wfng_flag</a> = .FALSE.
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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="wfng_kgrid"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_kgrid</th>
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<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</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; "> .FALSE.
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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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overwrite k-grid parameters in BerkeleyGW WFN file.
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If pw.x input file contains an explicit list of k-points,
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the k-grid parameters in the output of pw.x will be set to zero.
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Since sigma and absorption in BerkeleyGW both need to know the
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k-grid dimensions, we patch these parameters into BerkeleyGW WFN 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="idm39"></a><a name="wfng_nk1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_nk1</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; "> 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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number of k-points along b_1 reciprocal lattice vector.
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Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
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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="idm43"></a><a name="wfng_nk2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_nk2</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; "> 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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number of k-points along b_2 reciprocal lattice vector.
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Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
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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="idm47"></a><a name="wfng_nk3"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_nk3</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; "> 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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number of k-points along b_3 reciprocal lattice vector.
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Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
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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="idm51"></a><a name="wfng_dk1"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_dk1</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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k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
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along b_1 reciprocal lattice vector. Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
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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="idm55"></a><a name="wfng_dk2"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
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<tr>
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<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_dk2</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
|
|
along b_2 reciprocal lattice vector. Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm59"></a><a name="wfng_dk3"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_dk3</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0.0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
|
|
along b_3 reciprocal lattice vector. Not used if <a href="#wfng_kgrid">wfng_kgrid</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm63"></a><a name="wfng_occupation"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_occupation</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
overwrite occupations in BerkeleyGW WFN file
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm66"></a><a name="wfng_nvmin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_nvmin</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
index of the lowest occupied band (normally = 1).
|
|
Not used if <a href="#wfng_occupation">wfng_occupation</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm70"></a><a name="wfng_nvmax"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wfng_nvmax</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
index of the highest occupied band (normally = number of occupied bands).
|
|
Not used if <a href="#wfng_occupation">wfng_occupation</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm74"></a><a name="rhog_flag"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rhog_flag</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
write charge density in G-space to BerkeleyGW RHO file.
|
|
Only used for the GPP model in sigma code in BerkeleyGW
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm77"></a><a name="rhog_file"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rhog_file</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'RHO'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
name of BerkeleyGW RHO output file. Only used for the GPP model in sigma
|
|
code in BerkeleyGW. Not used if <a href="#rhog_flag">rhog_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm81"></a><a name="rhog_nvmin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rhog_nvmin</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
index of the lowest band used for calculation of charge density. This is
|
|
needed if one wants to exclude semicore states from charge density used
|
|
for the GPP model in sigma code in BerkeleyGW. Make sure to include the
|
|
same k-points as in scf calculation. Self-consistent charge density is
|
|
used if rhog_nvmin = 0 and rhog_nvmax = 0. Not used if <a href="#rhog_flag">rhog_flag</a> = .FALSE.
|
|
<b>BEWARE:</b> this feature is highly experimental and may not work at all in
|
|
parallel, with pools, with spins, etc.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm86"></a><a name="rhog_nvmax"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">rhog_nvmax</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
index of the highest band used for calculation of charge density. See
|
|
description of rhog_nvmin for more details
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm89"></a><a name="vxcg_flag"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxcg_flag</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
write local part of exchange-correlation potential in G-space to
|
|
BerkeleyGW VXC file. Only used in sigma code in BerkeleyGW, it is
|
|
recommended to use <a href="#vxc_flag">vxc_flag</a> instead
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm93"></a><a name="vxcg_file"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxcg_file</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'VXC'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
name of BerkeleyGW VXC output file. Only used in sigma code in BerkeleyGW,
|
|
it is recommended to use <a href="#vxc_flag">vxc_flag</a> instead. Not used if <a href="#vxcg_flag">vxcg_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm98"></a><a name="vxc0_flag"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc0_flag</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
write Vxc(G = 0) to text file. Only for testing, not required for BerkeleyGW
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm101"></a><a name="vxc0_file"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc0_file</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'vxc0.dat'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
name of output text file for Vxc(G = 0). Only for testing, not required for
|
|
BerkeleyGW. Not used if <a href="#vxc0_flag">vxc0_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm105"></a><a name="vxc_flag"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc_flag</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
write matrix elements of exchange-correlation potential to text file.
|
|
Only used in sigma code in BerkeleyGW
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm108"></a><a name="vxc_file"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc_file</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'vxc.dat'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
name of output text file for Vxc matrix elements. Only used in sigma code
|
|
in BerkeleyGW. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm112"></a><a name="vxc_integral"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc_integral</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'g'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
'g' | 'r'
|
|
'g' to compute matrix elements of exchange-correlation potential in G-space.
|
|
'r' to compute matrix elements of the local part of exchange-correlation
|
|
potential in R-space. It is recommended to use 'g'. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm116"></a><a name="vxc_diag_nmin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc_diag_nmin</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
minimum band index for diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm120"></a><a name="vxc_diag_nmax"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc_diag_nmax</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
maximum band index for diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm124"></a><a name="vxc_offdiag_nmin"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc_offdiag_nmin</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
minimum band index for off-diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm128"></a><a name="vxc_offdiag_nmax"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc_offdiag_nmax</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 0
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
maximum band index for off-diagonal Vxc matrix elements. Not used if <a href="#vxc_flag">vxc_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm132"></a><a name="vxc_zero_rho_core"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vxc_zero_rho_core</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .TRUE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
|
|
exchange-correlation potential. This flag has no effect for pseudopotentials
|
|
without NLCC.
|
|
<b>BEWARE:</b> setting <a href="#vxc_zero_rho_core">vxc_zero_rho_core</a> to .FALSE. will produce
|
|
incorrect results. This functionality is only included for testing purposes
|
|
and is not meant to be used in a production environment
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm137"></a><a name="vscg_flag"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vscg_flag</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
write local part of self-consistent potential in G-space to
|
|
BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm140"></a><a name="vscg_file"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vscg_file</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'VSC'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW.
|
|
Not used if <a href="#vscg_flag">vscg_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm144"></a><a name="vkbg_flag"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vkbg_flag</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file.
|
|
Only used in SAPO code in BerkeleyGW
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
<a name="idm147"></a><a name="vkbg_file"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
|
<tr>
|
|
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">vkbg_file</th>
|
|
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
|
</tr>
|
|
<tr>
|
|
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
|
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'VKB'
|
|
</td>
|
|
</tr>
|
|
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
|
name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW.
|
|
Not used if <a href="#vkbg_flag">vkbg_flag</a> = .FALSE.
|
|
</pre></blockquote></td></tr>
|
|
</table>
|
|
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
|
</td></tr></tbody></table></td></tr>
|
|
</table>
|
|
</td></tr>
|
|
</table>
|
|
<small>
|
|
This file has been created by helpdoc utility on Fri Jul 17 10:28:29 CEST 2020.
|
|
</small>
|
|
</body>
|
|
</html>
|